/21H2O/21-agua-BF3/Neutral/water CONF29

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.229700	-0.401244	1.948818
F	-0.734282	-1.408825	2.154464
F	-0.086900	0.679556	2.825052
F	1.486453	-0.897945	2.370293
O	0.209222	-0.015081	0.577119
H	1.015524	0.478291	0.306546
H	2.490727	-0.224347	-2.800156
H	-3.532434	-0.168335	0.960440
H	-2.315213	-3.937055	-0.171197
H	2.310458	3.410065	1.716257
O	2.371635	0.795102	-2.765088
H	1.372024	1.003741	-3.085183
O	2.416324	1.315226	-0.270851
H	3.181802	0.886774	0.187612
H	2.426184	1.053882	-1.778411
H	2.364806	2.250999	0.062394
O	-1.348469	-4.105983	-0.212108
H	-1.054427	-4.067482	0.703345
O	-3.236056	-1.036495	0.605767
H	-2.363991	-1.195652	0.985687
O	2.211872	3.739822	0.801209
H	1.259400	3.941024	0.712381
O	-0.514623	4.102680	0.498558
H	-1.048080	3.748945	1.258407
H	-0.897163	4.956414	0.271597
O	-3.923401	1.505913	1.292149
H	-4.798842	1.651782	1.664915
H	-3.978492	1.796295	0.344457
O	4.314403	-2.169118	-0.669060
H	3.619179	-2.645373	-0.151181
H	5.063055	-2.771081	-0.734721
O	4.428104	0.032807	0.963758
H	3.981013	-0.280114	1.756308
H	4.487830	-0.758224	0.387975
O	-4.038574	-3.599711	-0.006861
H	-4.277189	-4.064255	0.801443
H	-3.929088	-2.670747	0.270523
O	-1.887917	2.967048	2.466303
H	-1.280649	2.250066	2.689649
H	-2.645925	2.506449	2.051054
O	2.418568	2.478516	3.286785
H	1.515278	2.156915	3.326679
H	2.912554	1.705720	3.002158
O	-1.152777	-1.100884	-3.444196
H	-2.022958	-0.922300	-3.036724
H	-0.646164	-1.520931	-2.721420
O	2.606390	-1.741120	-2.779108
H	3.303508	-1.923236	-2.112510
H	1.782185	-2.012277	-2.338724
O	2.228020	-3.246843	0.629929
H	2.099348	-2.622689	1.358320
H	1.567392	-2.972723	-0.028370
O	-3.541098	-0.608371	-2.089412
H	-4.255682	-1.203633	-2.337599
H	-3.349829	-0.811773	-1.148789
O	-1.096349	2.067382	-1.142839
H	-0.840828	2.865952	-0.622550
H	-0.874378	1.319550	-0.567223
O	-3.841088	2.119089	-1.304312
H	-3.970716	1.228982	-1.673616
H	-2.864730	2.201965	-1.294536
O	0.053455	1.275273	-3.450244
H	-0.400738	0.391864	-3.522429
H	-0.345981	1.673323	-2.641628
O	0.197200	-2.154541	-1.237611
H	-0.432130	-2.833438	-0.890794
H	0.142422	-1.398911	-0.619185

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.425166
B1	F4	1.415550
B1	F3	1.426937
B1	F2	1.409529
O5	H6	0.983234
H7	O11	1.026980
H8	O19	0.983532
H9	O17	0.982245
H10	O21	0.977636
O11	H15	1.021506
O11	H12	1.070146
O13	H14	0.989806
O13	H16	0.994675
O17	H18	0.962287
O19	H20	0.964452
O21	H22	0.977535
O23	H24	0.993517
O23	H25	0.962658
O26	H28	0.992712
O26	H27	0.962616
O29	H30	0.989118
O29	H31	0.962887
O32	H34	0.980216
O32	H33	0.962261
O35	H37	0.975655
O35	H36	0.962338
O38	H39	0.965775
O38	H40	0.979367
O41	H43	0.960338
O41	H42	0.959662
O44	H46	0.977497
O44	H45	0.977313
O47	H48	0.981577
O47	H49	0.973025
O50	H51	0.967821
O50	H52	0.972074
O53	H55	0.981187
O53	H54	0.962582
O56	H58	0.969463
O56	H57	0.986765
O59	H61	0.979918
O59	H60	0.972358
O62	H64	0.985826
O62	H63	0.995949
O65	H67	0.977971
O65	H66	0.988554

Solvation input


CPCM Dielectric	-0.14543729Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11511789	Eh
Nuclear Repulsion	3417.27356196	Eh
Electronic Energy	-5343.38867985	Eh
One Electron Energy	-9479.05484375	Eh
Two Electron Energy	4135.66616390	Eh
Potential Energy	-3840.04919431	Eh
Kinetic Energy	1913.93407642	Eh
Virial Ratio	2.00636440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05311	3.18436	-1.86875
y	3.42742	-4.79116	-1.36374
z	-18.83379	20.97245	2.13866
μ [Debye]			8.00802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11511789	Eh
Dispersion correction	-0.03527462	Eh
Final Single Point Energy	-1925.90995085	Eh
CPCM Dielectric	-0.14543729	Eh
Nuclear Repulsion	3417.27356196	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.227666	-0.407668	1.947958
F	-0.741246	-1.412792	2.148357
F	-0.083727	0.670379	2.830480
F	1.483649	-0.908997	2.369901
O	0.213184	-0.015337	0.575449
H	1.020916	0.477694	0.305870
H	2.484085	-0.225693	-2.806120
H	-3.534790	-0.167805	0.958728
H	-2.313808	-3.937123	-0.168081
H	2.307543	3.409496	1.714705
O	2.372414	0.794595	-2.767503
H	1.373236	1.012217	-3.082863
O	2.418551	1.316494	-0.273679
H	3.183441	0.889491	0.187444
H	2.432528	1.050208	-1.780043
H	2.365770	2.252652	0.058849
O	-1.346408	-4.103350	-0.207853
H	-1.055148	-4.061301	0.708407
O	-3.239152	-1.036189	0.604961
H	-2.363895	-1.192400	0.981000
O	2.211916	3.740734	0.800182
H	1.259706	3.941444	0.709682
O	-0.513962	4.102558	0.498096
H	-1.046833	3.747663	1.257977
H	-0.898253	4.955984	0.272554
O	-3.924364	1.508375	1.292216
H	-4.801231	1.650575	1.663648
H	-3.979575	1.798478	0.344494
O	4.312875	-2.168904	-0.666929
H	3.618654	-2.646453	-0.149474
H	5.060308	-2.772131	-0.733261
O	4.429754	0.034019	0.963598
H	3.978734	-0.277168	1.755287
H	4.486940	-0.758673	0.389424
O	-4.038196	-3.599667	-0.004980
H	-4.278584	-4.062077	0.804073
H	-3.928482	-2.669987	0.269155
O	-1.888007	2.964374	2.467641
H	-1.280345	2.248222	2.692212
H	-2.647148	2.503626	2.054084
O	2.408073	2.481277	3.289870
H	1.510569	2.131642	3.319254
H	2.932322	1.723991	3.007002
O	-1.153673	-1.101009	-3.443528
H	-2.023789	-0.922141	-3.035430
H	-0.646515	-1.521015	-2.721157
O	2.607421	-1.741562	-2.778257
H	3.304573	-1.921131	-2.111056
H	1.783775	-2.013563	-2.337200
O	2.228260	-3.247351	0.636709
H	2.099957	-2.610790	1.351203
H	1.568267	-2.982779	-0.025280
O	-3.540973	-0.607937	-2.090645
H	-4.257742	-1.201596	-2.335973
H	-3.351767	-0.810672	-1.149172
O	-1.098645	2.068458	-1.142975
H	-0.842263	2.867881	-0.624750
H	-0.870347	1.321302	-0.567963
O	-3.842586	2.119860	-1.304515
H	-3.971804	1.229716	-1.674115
H	-2.865808	2.201760	-1.294229
O	0.053332	1.275374	-3.449761
H	-0.398485	0.390939	-3.521675
H	-0.348129	1.674243	-2.642462
O	0.200127	-2.155855	-1.237541
H	-0.430209	-2.833343	-0.888662
H	0.146234	-1.394691	-0.623575

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.427555
B1	F4	1.416637
B1	F3	1.427584
B1	F2	1.410399
O5	H6	0.983963
H7	O11	1.027107
H8	O19	0.983180
H9	O17	0.982383
H10	O21	0.977351
O11	H15	1.021777
O11	H12	1.070125
O13	H14	0.989961
O13	H16	0.994863
O17	H18	0.962358
O19	H20	0.965340
O21	H22	0.977332
O23	H24	0.993640
O23	H25	0.962749
O26	H28	0.992666
O26	H27	0.962849
O29	H30	0.988815
O29	H31	0.962777
O32	H34	0.980462
O32	H33	0.962823
O35	H37	0.975445
O35	H36	0.962380
O38	H39	0.965691
O38	H40	0.979598
O41	H43	0.963501
O41	H42	0.963650
O44	H46	0.977463
O44	H45	0.977568
O47	H48	0.981541
O47	H49	0.973092
O50	H51	0.965491
O50	H52	0.971503
O53	H55	0.981464
O53	H54	0.962484
O56	H58	0.970052
O56	H57	0.986593
O59	H61	0.980259
O59	H60	0.972449
O62	H64	0.985900
O62	H63	0.995759
O65	H67	0.979403
O65	H66	0.988954

Solvation input


CPCM Dielectric	-0.14556139Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11537363	Eh
Nuclear Repulsion	3416.71639018	Eh
Electronic Energy	-5342.83176381	Eh
One Electron Energy	-9477.91792043	Eh
Two Electron Energy	4135.08615662	Eh
Potential Energy	-3840.02312962	Eh
Kinetic Energy	1913.90775599	Eh
Virial Ratio	2.00637837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.01563	3.16669	-1.84894
y	3.50609	-4.84937	-1.34327
z	-18.85088	20.96674	2.11586
μ [Debye]			7.91632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11537363	Eh
Dispersion correction	-0.03526635	Eh
Final Single Point Energy	-1925.91013699	Eh
CPCM Dielectric	-0.14556139	Eh
Nuclear Repulsion	3416.71639018	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.228163	-0.415531	1.946447
F	-0.749470	-1.414592	2.139877
F	-0.075243	0.659986	2.835681
F	1.482097	-0.926088	2.368070
O	0.220254	-0.015949	0.573587
H	1.029179	0.477028	0.304691
H	2.493466	-0.225109	-2.802224
H	-3.538847	-0.166617	0.955916
H	-2.310753	-3.934436	-0.162690
H	2.299606	3.410034	1.714606
O	2.372123	0.794457	-2.770405
H	1.369843	0.999080	-3.083332
O	2.422583	1.318342	-0.277552
H	3.189097	0.891872	0.181454
H	2.430802	1.055410	-1.784080
H	2.370315	2.254040	0.056773
O	-1.342911	-4.099190	-0.200622
H	-1.055147	-4.051766	0.716640
O	-3.243529	-1.034692	0.602165
H	-2.365498	-1.187837	0.974734
O	2.211228	3.741300	0.799599
H	1.259756	3.942569	0.703933
O	-0.513852	4.102394	0.498060
H	-1.045330	3.746043	1.258039
H	-0.900581	4.955390	0.274647
O	-3.926692	1.512080	1.292628
H	-4.805216	1.650080	1.662154
H	-3.981968	1.801258	0.344633
O	4.310896	-2.167943	-0.664770
H	3.618406	-2.646476	-0.146585
H	5.057106	-2.772681	-0.731045
O	4.431295	0.035668	0.964204
H	3.975786	-0.272750	1.754916
H	4.485131	-0.759398	0.392416
O	-4.037297	-3.599221	-0.001824
H	-4.279857	-4.059412	0.807845
H	-3.927450	-2.668729	0.269004
O	-1.888646	2.960001	2.469730
H	-1.280511	2.245158	2.696034
H	-2.648133	2.499203	2.056270
O	2.389841	2.481099	3.292507
H	1.504098	2.090401	3.302630
H	2.957381	1.748452	3.015544
O	-1.154750	-1.099595	-3.442665
H	-2.025327	-0.922768	-3.033907
H	-0.646613	-1.520158	-2.721471
O	2.607487	-1.741239	-2.778025
H	3.304075	-1.922906	-2.110727
H	1.783634	-2.012981	-2.336778
O	2.228735	-3.247545	0.644832
H	2.099991	-2.596345	1.344613
H	1.569864	-2.993534	-0.021566
O	-3.541293	-0.606341	-2.092832
H	-4.260669	-1.198437	-2.334433
H	-3.354102	-0.808354	-1.150456
O	-1.101213	2.069640	-1.143205
H	-0.844320	2.869683	-0.626504
H	-0.866427	1.323152	-0.569123
O	-3.844147	2.121670	-1.304651
H	-3.973754	1.231670	-1.674659
H	-2.866820	2.201463	-1.293860
O	0.053209	1.277585	-3.449280
H	-0.403092	0.395909	-3.522597
H	-0.346939	1.678022	-2.642135
O	0.203035	-2.156390	-1.238443
H	-0.426780	-2.834552	-0.888868
H	0.153618	-1.394187	-0.623694

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.429851
B1	F4	1.418021
B1	F3	1.428121
B1	F2	1.411136
O5	H6	0.984729
H7	O11	1.027254
H8	O19	0.982806
H9	O17	0.982497
H10	O21	0.977131
O11	H15	1.021948
O11	H12	1.069747
O13	H14	0.990003
O13	H16	0.995005
O17	H18	0.962511
O19	H20	0.966023
O21	H22	0.977221
O23	H24	0.993490
O23	H25	0.962847
O26	H28	0.992660
O26	H27	0.963015
O29	H30	0.988459
O29	H31	0.962772
O32	H34	0.980801
O32	H33	0.963242
O35	H37	0.975310
O35	H36	0.962380
O38	H39	0.965423
O38	H40	0.979849
O41	H43	0.967255
O41	H42	0.968136
O44	H46	0.977342
O44	H45	0.977883
O47	H48	0.981593
O47	H49	0.973281
O50	H51	0.964536
O50	H52	0.970937
O53	H55	0.981795
O53	H54	0.962523
O56	H58	0.970535
O56	H57	0.986429
O59	H61	0.980638
O59	H60	0.972524
O62	H64	0.985876
O62	H63	0.995459
O65	H67	0.980465
O65	H66	0.989330

Solvation input


CPCM Dielectric	-0.14566281Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11566461	Eh
Nuclear Repulsion	3416.38935533	Eh
Electronic Energy	-5342.50501994	Eh
One Electron Energy	-9477.22894001	Eh
Two Electron Energy	4134.72392007	Eh
Potential Energy	-3839.98659887	Eh
Kinetic Energy	1913.87093426	Eh
Virial Ratio	2.00639789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98348	3.16513	-1.81835
y	3.58610	-4.92041	-1.33431
z	-18.85674	20.95271	2.09597
μ [Debye]			7.82605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11566461	Eh
Dispersion correction	-0.03526227	Eh
Final Single Point Energy	-1925.9102302	Eh
CPCM Dielectric	-0.14566281	Eh
Nuclear Repulsion	3416.38935533	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.230766	-0.419344	1.944730
F	-0.753788	-1.412138	2.135321
F	-0.065960	0.655836	2.836718
F	1.482383	-0.938129	2.365384
O	0.225593	-0.016802	0.572435
H	1.034598	0.476417	0.303540
H	2.487180	-0.226616	-2.806982
H	-3.541881	-0.165578	0.954023
H	-2.307969	-3.932921	-0.158684
H	2.292526	3.408846	1.715453
O	2.373213	0.793895	-2.772918
H	1.372201	1.007983	-3.083686
O	2.425428	1.319083	-0.280347
H	3.191715	0.893984	0.180291
H	2.435366	1.053129	-1.786222
H	2.371193	2.254653	0.054186
O	-1.339892	-4.096675	-0.194880
H	-1.054140	-4.044079	0.722831
O	-3.246271	-1.033077	0.599440
H	-2.367044	-1.184412	0.969955
O	2.210314	3.740838	0.800048
H	1.259499	3.943430	0.700090
O	-0.514474	4.102256	0.498217
H	-1.044478	3.744775	1.258307
H	-0.902884	4.954964	0.276509
O	-3.928872	1.514431	1.293072
H	-4.808282	1.650356	1.661224
H	-3.983592	1.803578	0.345015
O	4.310494	-2.167606	-0.662347
H	3.618437	-2.646785	-0.144440
H	5.055972	-2.773324	-0.729000
O	4.432662	0.037373	0.964422
H	3.974990	-0.269205	1.754623
H	4.485073	-0.758888	0.393975
O	-4.035957	-3.598873	0.000621
H	-4.280031	-4.057329	0.810773
H	-3.926838	-2.667616	0.269268
O	-1.889196	2.956782	2.471020
H	-1.280873	2.242857	2.698695
H	-2.648652	2.495788	2.057520
O	2.376734	2.475956	3.291726
H	1.500490	2.063312	3.288274
H	2.966652	1.758659	3.021603
O	-1.156714	-1.099469	-3.442060
H	-2.026891	-0.921955	-3.032547
H	-0.647867	-1.519830	-2.721354
O	2.607737	-1.741918	-2.776338
H	3.304263	-1.920995	-2.108254
H	1.784110	-2.013902	-2.334514
O	2.229216	-3.247249	0.650863
H	2.098050	-2.585925	1.341529
H	1.571693	-3.001686	-0.019917
O	-3.542372	-0.604757	-2.094392
H	-4.263267	-1.195996	-2.333943
H	-3.355882	-0.806104	-1.151561
O	-1.102177	2.069523	-1.143171
H	-0.845216	2.869876	-0.627022
H	-0.864254	1.323569	-0.569725
O	-3.844642	2.123424	-1.304460
H	-3.975149	1.233747	-1.674924
H	-2.867042	2.201370	-1.293026
O	0.053030	1.277456	-3.449147
H	-0.400849	0.394619	-3.521585
H	-0.348658	1.678385	-2.643045
O	0.204525	-2.156531	-1.239562
H	-0.424522	-2.834373	-0.887957
H	0.159421	-1.394806	-0.623795

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.430126
B1	F4	1.418673
B1	F3	1.428181
B1	F2	1.411138
O5	H6	0.984916
H7	O11	1.027420
H8	O19	0.982685
H9	O17	0.982496
H10	O21	0.977212
O11	H15	1.022074
O11	H12	1.069783
O13	H14	0.989996
O13	H16	0.995060
O17	H18	0.962608
O19	H20	0.966035
O21	H22	0.977284
O23	H24	0.993194
O23	H25	0.962875
O26	H28	0.992679
O26	H27	0.963002
O29	H30	0.988323
O29	H31	0.962847
O32	H34	0.980912
O32	H33	0.963261
O35	H37	0.975355
O35	H36	0.962341
O38	H39	0.965185
O38	H40	0.979934
O41	H43	0.967205
O41	H42	0.968551
O44	H46	0.977264
O44	H45	0.977967
O47	H48	0.981607
O47	H49	0.973419
O50	H51	0.965181
O50	H52	0.970867
O53	H55	0.981962
O53	H54	0.962620
O56	H58	0.970513
O56	H57	0.986409
O59	H61	0.980769
O59	H60	0.972523
O62	H64	0.985849
O62	H63	0.995316
O65	H67	0.980525
O65	H66	0.989341

Solvation input


CPCM Dielectric	-0.14565661Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11593707	Eh
Nuclear Repulsion	3416.56323653	Eh
Electronic Energy	-5342.67917360	Eh
One Electron Energy	-9477.55205670	Eh
Two Electron Energy	4134.87288310	Eh
Potential Energy	-3839.98586779	Eh
Kinetic Energy	1913.86993072	Eh
Virial Ratio	2.00639856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99033	3.18043	-1.80990
y	3.63702	-4.95326	-1.31624
z	-18.85151	20.93485	2.08334
μ [Debye]			7.77164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11593707	Eh
Dispersion correction	-0.03526675	Eh
Final Single Point Energy	-1925.91030191	Eh
CPCM Dielectric	-0.14565661	Eh
Nuclear Repulsion	3416.56323653	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.234942	-0.419392	1.941793
F	-0.754065	-1.406413	2.133844
F	-0.056924	0.657570	2.832578
F	1.484301	-0.943687	2.362397
O	0.230764	-0.018664	0.570503
H	1.038257	0.476565	0.301517
H	2.483180	-0.228193	-2.810103
H	-3.544668	-0.164319	0.952261
H	-2.304616	-3.932115	-0.153866
H	2.288000	3.404166	1.715905
O	2.374254	0.793029	-2.775025
H	1.374350	1.013503	-3.085112
O	2.428058	1.320019	-0.282655
H	3.193538	0.895655	0.179992
H	2.438816	1.051602	-1.788307
H	2.371197	2.255086	0.052682
O	-1.336411	-4.094716	-0.188612
H	-1.051235	-4.036804	0.728955
O	-3.247940	-1.030783	0.595947
H	-2.368534	-1.181040	0.965414
O	2.208060	3.739922	0.801474
H	1.257329	3.942813	0.700983
O	-0.516588	4.101980	0.498829
H	-1.045595	3.743659	1.258661
H	-0.905863	4.954534	0.278217
O	-3.931646	1.515736	1.293569
H	-4.811264	1.651685	1.660862
H	-3.985159	1.805798	0.345717
O	4.311352	-2.167044	-0.659951
H	3.619563	-2.645301	-0.140795
H	5.056519	-2.773296	-0.726704
O	4.434490	0.039897	0.964164
H	3.976854	-0.265724	1.754443
H	4.487613	-0.756624	0.394304
O	-4.033838	-3.598458	0.003046
H	-4.278632	-4.055501	0.813714
H	-3.926127	-2.666471	0.270263
O	-1.890406	2.954010	2.472248
H	-1.281727	2.240902	2.700577
H	-2.649668	2.492548	2.058968
O	2.371173	2.463171	3.286940
H	1.499847	2.053442	3.278487
H	2.957387	1.749448	3.022306
O	-1.158832	-1.099067	-3.441630
H	-2.028785	-0.920706	-3.032061
H	-0.649872	-1.519342	-2.720993
O	2.607636	-1.742810	-2.774075
H	3.304083	-1.920020	-2.105412
H	1.783931	-2.014644	-2.331976
O	2.230523	-3.247114	0.654412
H	2.093162	-2.583061	1.342278
H	1.574125	-3.007667	-0.019511
O	-3.544400	-0.602611	-2.095993
H	-4.265778	-1.193478	-2.335270
H	-3.357938	-0.803532	-1.152986
O	-1.101952	2.068509	-1.142885
H	-0.845570	2.868696	-0.626122
H	-0.863811	1.322661	-0.570076
O	-3.844358	2.125695	-1.303753
H	-3.976320	1.236612	-1.674946
H	-2.866696	2.201947	-1.291736
O	0.053006	1.277314	-3.449317
H	-0.399779	0.393888	-3.520988
H	-0.348817	1.678083	-2.643320
O	0.205337	-2.156706	-1.241847
H	-0.422606	-2.833165	-0.886304
H	0.163735	-1.395569	-0.626068

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.428649
B1	F4	1.418693
B1	F3	1.427771
B1	F2	1.410400
O5	H6	0.984708
H7	O11	1.027614
H8	O19	0.982734
H9	O17	0.982378
H10	O21	0.977398
O11	H15	1.022077
O11	H12	1.069846
O13	H14	0.989993
O13	H16	0.995005
O17	H18	0.962605
O19	H20	0.965628
O21	H22	0.977319
O23	H24	0.992767
O23	H25	0.962836
O26	H28	0.992685
O26	H27	0.962868
O29	H30	0.988344
O29	H31	0.962949
O32	H34	0.980820
O32	H33	0.963004
O35	H37	0.975503
O35	H36	0.962286
O38	H39	0.964960
O38	H40	0.979911
O41	H43	0.960770
O41	H42	0.962891
O44	H46	0.977235
O44	H45	0.977946
O47	H48	0.981607
O47	H49	0.973568
O50	H51	0.965916
O50	H52	0.970755
O53	H55	0.982038
O53	H54	0.962686
O56	H58	0.970109
O56	H57	0.986446
O59	H61	0.980705
O59	H60	0.972454
O62	H64	0.985753
O62	H63	0.995285
O65	H67	0.979920
O65	H66	0.989101

Solvation input


CPCM Dielectric	-0.14557265Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11611233	Eh
Nuclear Repulsion	3417.23589716	Eh
Electronic Energy	-5343.35200948	Eh
One Electron Energy	-9478.86095918	Eh
Two Electron Energy	4135.50894969	Eh
Potential Energy	-3840.01899611	Eh
Kinetic Energy	1913.90288378	Eh
Virial Ratio	2.00638132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03599	3.20879	-1.82720
y	3.64513	-4.94899	-1.30386
z	-18.82237	20.90856	2.08619
μ [Debye]			7.78925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11611233	Eh
Dispersion correction	-0.03527938	Eh
Final Single Point Energy	-1925.91036177	Eh
CPCM Dielectric	-0.14557265	Eh
Nuclear Repulsion	3417.23589716	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.239171	-0.418486	1.937620
F	-0.755443	-1.398583	2.132023
F	-0.045473	0.661443	2.826957
F	1.485823	-0.949264	2.359021
O	0.237533	-0.020486	0.566786
H	1.043724	0.476719	0.297880
H	2.486381	-0.229493	-2.809032
H	-3.548280	-0.162505	0.950084
H	-2.300453	-3.931023	-0.147026
H	2.282317	3.398353	1.716812
O	2.374705	0.791681	-2.777523
H	1.373973	1.007922	-3.086969
O	2.432074	1.321731	-0.285791
H	3.197313	0.897608	0.177564
H	2.439748	1.053199	-1.791683
H	2.372876	2.255904	0.051430
O	-1.332040	-4.092229	-0.179775
H	-1.047706	-4.026870	0.737595
O	-3.250225	-1.027767	0.591958
H	-2.369662	-1.175997	0.959147
O	2.205093	3.738877	0.803821
H	1.254472	3.941643	0.702254
O	-0.519241	4.101405	0.499895
H	-1.047217	3.742165	1.259557
H	-0.909525	4.953771	0.280396
O	-3.935016	1.517402	1.294365
H	-4.815000	1.653265	1.660693
H	-3.987184	1.808460	0.346764
O	4.311904	-2.166432	-0.657235
H	3.620677	-2.643784	-0.136514
H	5.056704	-2.773184	-0.724170
O	4.437026	0.042654	0.963944
H	3.978715	-0.260935	1.754519
H	4.490142	-0.754775	0.395462
O	-4.031214	-3.598078	0.006408
H	-4.276994	-4.052740	0.818102
H	-3.924942	-2.665064	0.270983
O	-1.892121	2.950744	2.474349
H	-1.282745	2.238536	2.702884
H	-2.651311	2.488865	2.061379
O	2.350649	2.451700	3.285489
H	1.492480	2.012675	3.253866
H	2.968260	1.758478	3.031299
O	-1.161180	-1.097708	-3.441190
H	-2.031267	-0.919272	-3.031830
H	-0.652333	-1.518568	-2.720815
O	2.607076	-1.743845	-2.771878
H	3.303330	-1.920881	-2.102990
H	1.783091	-2.015274	-2.329653
O	2.232329	-3.247335	0.659111
H	2.088557	-2.579282	1.342089
H	1.577223	-3.015661	-0.018434
O	-3.547060	-0.599628	-2.098067
H	-4.269167	-1.189687	-2.337160
H	-3.361187	-0.800152	-1.154710
O	-1.101828	2.067619	-1.142455
H	-0.846183	2.867641	-0.625118
H	-0.862443	1.321663	-0.570647
O	-3.844093	2.128923	-1.302534
H	-3.977964	1.240643	-1.674831
H	-2.866292	2.202947	-1.290062
O	0.053126	1.278123	-3.449553
H	-0.401867	0.395930	-3.521428
H	-0.347223	1.678935	-2.642959
O	0.206257	-2.157434	-1.245382
H	-0.420191	-2.832858	-0.885622
H	0.168333	-1.396430	-0.629566

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.427443
B1	F4	1.418959
B1	F3	1.427652
B1	F2	1.409837
O5	H6	0.984615
H7	O11	1.027745
H8	O19	0.982736
H9	O17	0.982285
H10	O21	0.977483
O11	H15	1.022009
O11	H12	1.069571
O13	H14	0.990035
O13	H16	0.994938
O17	H18	0.962645
O19	H20	0.965500
O21	H22	0.977297
O23	H24	0.992420
O23	H25	0.962824
O26	H28	0.992665
O26	H27	0.962822
O29	H30	0.988337
O29	H31	0.962993
O32	H34	0.980758
O32	H33	0.962925
O35	H37	0.975607
O35	H36	0.962275
O38	H39	0.964784
O38	H40	0.979921
O41	H43	0.962607
O41	H42	0.964467
O44	H46	0.977235
O44	H45	0.977991
O47	H48	0.981592
O47	H49	0.973749
O50	H51	0.966139
O50	H52	0.970517
O53	H55	0.982182
O53	H54	0.962691
O56	H58	0.969907
O56	H57	0.986421
O59	H61	0.980678
O59	H60	0.972403
O62	H64	0.985659
O62	H63	0.995213
O65	H67	0.979691
O65	H66	0.988970

Solvation input


CPCM Dielectric	-0.14555281Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11651816	Eh
Nuclear Repulsion	3417.95556309	Eh
Electronic Energy	-5344.07208125	Eh
One Electron Energy	-9480.26868404	Eh
Two Electron Energy	4136.19660279	Eh
Potential Energy	-3840.01866769	Eh
Kinetic Energy	1913.90214953	Eh
Virial Ratio	2.00638192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05393	3.23802	-1.81592
y	3.62532	-4.94018	-1.31486
z	-18.79599	20.87239	2.07640
μ [Debye]			7.76720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11651816	Eh
Dispersion correction	-0.03529429	Eh
Final Single Point Energy	-1925.91043444	Eh
CPCM Dielectric	-0.14555281	Eh
Nuclear Repulsion	3417.95556309	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.239554	-0.412611	1.930675
F	-0.754083	-1.391696	2.129252
F	-0.048341	0.671802	2.814095
F	1.485006	-0.940331	2.358513
O	0.240856	-0.021643	0.559109
H	1.045638	0.478532	0.291908
H	2.487835	-0.231602	-2.807233
H	-3.550082	-0.160515	0.948862
H	-2.296702	-3.929044	-0.139516
H	2.275204	3.393205	1.722115
O	2.374997	0.789615	-2.778431
H	1.374254	1.003584	-3.088404
O	2.435428	1.322825	-0.287325
H	3.200831	0.898481	0.175602
H	2.440012	1.053510	-1.793546
H	2.374462	2.256202	0.051271
O	-1.328547	-4.091268	-0.171512
H	-1.042834	-4.021313	0.744903
O	-3.250896	-1.024777	0.588981
H	-2.369539	-1.172186	0.954514
O	2.201985	3.735927	0.809644
H	1.251911	3.939812	0.704159
O	-0.522688	4.099721	0.502687
H	-1.051030	3.741159	1.262496
H	-0.912358	4.952049	0.281991
O	-3.937985	1.516806	1.295431
H	-4.817498	1.654942	1.662152
H	-3.989156	1.808953	0.348149
O	4.313502	-2.166234	-0.654836
H	3.621727	-2.643852	-0.134956
H	5.058857	-2.772082	-0.722271
O	4.438965	0.044229	0.964371
H	3.982216	-0.257616	1.756505
H	4.491508	-0.753916	0.397079
O	-4.028487	-3.598376	0.009280
H	-4.273652	-4.051507	0.822056
H	-3.922899	-2.664898	0.272307
O	-1.895860	2.950447	2.477072
H	-1.285641	2.238007	2.703131
H	-2.654371	2.488921	2.062632
O	2.343840	2.440510	3.284862
H	1.492924	1.986118	3.236101
H	2.979003	1.758621	3.037348
O	-1.163861	-1.096166	-3.441859
H	-2.033728	-0.916577	-3.032664
H	-0.655617	-1.518345	-2.721665
O	2.606603	-1.745585	-2.769456
H	3.302964	-1.922195	-2.100663
H	1.782405	-2.017016	-2.327447
O	2.234637	-3.248394	0.659425
H	2.091051	-2.583924	1.345221
H	1.580186	-3.014876	-0.017109
O	-3.550944	-0.596148	-2.099629
H	-4.271839	-1.186466	-2.341257
H	-3.365052	-0.797514	-1.156449
O	-1.100213	2.066395	-1.141808
H	-0.845668	2.865822	-0.623040
H	-0.862123	1.319325	-0.570818
O	-3.843159	2.132464	-1.300281
H	-3.979200	1.245124	-1.673868
H	-2.865350	2.204852	-1.288239
O	0.053603	1.277694	-3.450343
H	-0.402480	0.396023	-3.522236
H	-0.345894	1.678120	-2.643084
O	0.204971	-2.158830	-1.251411
H	-0.418632	-2.836040	-0.890320
H	0.168505	-1.400428	-0.632432

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.426202
B1	F4	1.418691
B1	F3	1.428029
B1	F2	1.409026
O5	H6	0.984503
H7	O11	1.027836
H8	O19	0.982840
H9	O17	0.982173
H10	O21	0.977457
O11	H15	1.021698
O11	H12	1.069277
O13	H14	0.990056
O13	H16	0.994765
O17	H18	0.962467
O19	H20	0.965471
O21	H22	0.977413
O23	H24	0.992483
O23	H25	0.962815
O26	H28	0.992629
O26	H27	0.962865
O29	H30	0.988406
O29	H31	0.962888
O32	H34	0.980620
O32	H33	0.962916
O35	H37	0.975558
O35	H36	0.962309
O38	H39	0.964904
O38	H40	0.979850
O41	H43	0.964193
O41	H42	0.965872
O44	H46	0.977357
O44	H45	0.977937
O47	H48	0.981526
O47	H49	0.973832
O50	H51	0.965636
O50	H52	0.969812
O53	H55	0.982188
O53	H54	0.962574
O56	H58	0.969964
O56	H57	0.986406
O59	H61	0.980559
O59	H60	0.972341
O62	H64	0.985701
O62	H63	0.995251
O65	H67	0.979611
O65	H66	0.988879

Solvation input


CPCM Dielectric	-0.14547422Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11674535	Eh
Nuclear Repulsion	3418.71697149	Eh
Electronic Energy	-5344.83371684	Eh
One Electron Energy	-9481.78998198	Eh
Two Electron Energy	4136.95626514	Eh
Potential Energy	-3840.02230207	Eh
Kinetic Energy	1913.90555672	Eh
Virial Ratio	2.00638025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03216	3.23797	-1.79419
y	3.54652	-4.88841	-1.34189
z	-18.74490	20.81874	2.07384
μ [Debye]			7.76003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11674535	Eh
Dispersion correction	-0.03530746	Eh
Final Single Point Energy	-1925.91046783	Eh
CPCM Dielectric	-0.14547422	Eh
Nuclear Repulsion	3418.71697149	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.239909	-0.405352	1.916461
F	-0.757548	-1.378410	2.119128
F	-0.049246	0.687633	2.791324
F	1.481169	-0.933888	2.355389
O	0.249082	-0.024093	0.543545
H	1.053348	0.478767	0.279537
H	2.488950	-0.236295	-2.805499
H	-3.554536	-0.156939	0.945939
H	-2.288104	-3.928588	-0.124525
H	2.265396	3.380828	1.729032
O	2.375981	0.785334	-2.781194
H	1.375247	0.997875	-3.090516
O	2.442700	1.326141	-0.291276
H	3.207308	0.901789	0.173116
H	2.442963	1.053517	-1.797959
H	2.376747	2.257708	0.050983
O	-1.319822	-4.089829	-0.154288
H	-1.032733	-4.006241	0.760679
O	-3.253462	-1.019102	0.582098
H	-2.369267	-1.163686	0.942024
O	2.195047	3.732039	0.819451
H	1.245235	3.935533	0.712036
O	-0.529812	4.096846	0.507507
H	-1.059161	3.738653	1.266875
H	-0.919093	4.948939	0.285308
O	-3.944345	1.516658	1.297368
H	-4.823809	1.657081	1.663524
H	-3.992457	1.812794	0.351165
O	4.316198	-2.165582	-0.649667
H	3.625139	-2.643215	-0.128748
H	5.062386	-2.770151	-0.717982
O	4.443865	0.048445	0.964371
H	3.988506	-0.248708	1.759152
H	4.494598	-0.752202	0.400547
O	-4.021636	-3.599267	0.016269
H	-4.267273	-4.047640	0.831633
H	-3.919288	-2.663869	0.273741
O	-1.903148	2.949023	2.482490
H	-1.291548	2.236227	2.704459
H	-2.661656	2.488063	2.067524
O	2.332626	2.416840	3.281961
H	1.496262	1.936551	3.204059
H	2.996712	1.756280	3.048024
O	-1.169450	-1.093585	-3.443131
H	-2.038987	-0.912093	-3.034182
H	-0.662162	-1.518315	-2.723440
O	2.605842	-1.749283	-2.764429
H	3.302377	-1.924625	-2.095659
H	1.781246	-2.020637	-2.322481
O	2.239833	-3.249051	0.665265
H	2.092467	-2.582903	1.348828
H	1.586119	-3.021851	-0.013754
O	-3.558280	-0.589057	-2.103755
H	-4.278501	-1.178909	-2.348201
H	-3.373182	-0.791088	-1.160465
O	-1.098234	2.064193	-1.140610
H	-0.845705	2.862824	-0.619667
H	-0.858810	1.315557	-0.571906
O	-3.842214	2.139567	-1.296076
H	-3.982374	1.254159	-1.672498
H	-2.864194	2.207761	-1.283515
O	0.054233	1.276750	-3.451344
H	-0.404915	0.396600	-3.523393
H	-0.343446	1.677340	-2.643279
O	0.202789	-2.162157	-1.262524
H	-0.415579	-2.838917	-0.891684
H	0.172749	-1.403181	-0.643643

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.424900
B1	F4	1.418709
B1	F3	1.429550
B1	F2	1.408132
O5	H6	0.984587
H7	O11	1.028143
H8	O19	0.983031
H9	O17	0.982066
H10	O21	0.977566
O11	H12	1.068795
O11	H15	1.021352
O13	H16	0.994640
O13	H14	0.990131
O17	H18	0.962586
O19	H20	0.965532
O21	H22	0.977287
O23	H24	0.992548
O23	H25	0.962795
O26	H28	0.992629
O26	H27	0.962936
O29	H30	0.988460
O29	H31	0.962791
O32	H34	0.980565
O32	H33	0.962979
O35	H37	0.975570
O35	H36	0.962390
O38	H39	0.965092
O38	H40	0.979804
O41	H43	0.965441
O41	H42	0.967601
O44	H46	0.977595
O44	H45	0.977892
O47	H48	0.981407
O47	H49	0.974120
O50	H51	0.965779
O50	H52	0.969551
O53	H55	0.982280
O53	H54	0.962495
O56	H58	0.970157
O56	H57	0.986389
O59	H61	0.980475
O59	H60	0.972258
O62	H64	0.985693
O62	H63	0.995325
O65	H67	0.979776
O65	H66	0.988891

Solvation input


CPCM Dielectric	-0.14551867Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11716217	Eh
Nuclear Repulsion	3419.98164447	Eh
Electronic Energy	-5346.09880663	Eh
One Electron Energy	-9484.29435029	Eh
Two Electron Energy	4138.19554366	Eh
Potential Energy	-3840.02018928	Eh
Kinetic Energy	1913.90302711	Eh
Virial Ratio	2.00638179

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98660	3.23062	-1.75598
y	3.44939	-4.82101	-1.37162
z	-18.62867	20.70790	2.07923
μ [Debye]			7.74643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11716217	Eh
Dispersion correction	-0.03533193	Eh
Final Single Point Energy	-1925.91049492	Eh
CPCM Dielectric	-0.14551867	Eh
Nuclear Repulsion	3419.98164447	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.236943	-0.403516	1.913200
F	-0.760169	-1.377262	2.115417
F	-0.054334	0.691142	2.786524
F	1.477634	-0.930731	2.354542
O	0.247721	-0.023324	0.539527
H	1.053468	0.477813	0.276336
H	2.488689	-0.237264	-2.804982
H	-3.554593	-0.156598	0.945440
H	-2.286792	-3.929230	-0.122872
H	2.267644	3.379690	1.730147
O	2.375921	0.784410	-2.780728
H	1.375303	0.997235	-3.090050
O	2.442974	1.326341	-0.290845
H	3.207533	0.902064	0.173690
H	2.443147	1.052905	-1.797687
H	2.376302	2.257697	0.051854
O	-1.318501	-4.090537	-0.153166
H	-1.030666	-4.006863	0.761406
O	-3.253431	-1.018717	0.581447
H	-2.369155	-1.163333	0.941226
O	2.194042	3.731429	0.821112
H	1.243881	3.934048	0.715988
O	-0.531109	4.096152	0.508697
H	-1.061562	3.738637	1.267895
H	-0.919702	4.948254	0.285338
O	-3.944925	1.516030	1.297650
H	-4.824371	1.656305	1.663956
H	-3.993154	1.812253	0.351483
O	4.316884	-2.165506	-0.649140
H	3.626015	-2.643693	-0.128460
H	5.063594	-2.769395	-0.717537
O	4.444646	0.048830	0.964320
H	3.990096	-0.248131	1.759661
H	4.494891	-0.752019	0.400666
O	-4.020038	-3.599950	0.017232
H	-4.265554	-4.048010	0.832793
H	-3.918116	-2.664450	0.274217
O	-1.905196	2.950726	2.483220
H	-1.293577	2.237202	2.703493
H	-2.663950	2.490249	2.068206
O	2.342667	2.414838	3.280950
H	1.503452	1.944282	3.212721
H	2.995780	1.748377	3.044043
O	-1.170130	-1.093445	-3.444003
H	-2.039628	-0.911653	-3.035201
H	-0.663212	-1.518887	-2.724338
O	2.606062	-1.750053	-2.763870
H	3.302625	-1.925335	-2.095151
H	1.781377	-2.021626	-2.322179
O	2.240582	-3.248712	0.665601
H	2.094516	-2.583720	1.350439
H	1.586385	-3.020315	-0.012599
O	-3.559386	-0.588041	-2.104521
H	-4.279394	-1.177927	-2.349503
H	-3.374242	-0.790449	-1.161360
O	-1.097837	2.063887	-1.140306
H	-0.845603	2.862426	-0.619061
H	-0.857615	1.314977	-0.572023
O	-3.842042	2.140384	-1.295206
H	-3.982636	1.255271	-1.672122
H	-2.863999	2.208165	-1.282806
O	0.054311	1.275996	-3.451377
H	-0.405065	0.395903	-3.523572
H	-0.343409	1.676743	-2.643410
O	0.201711	-2.162791	-1.264228
H	-0.415611	-2.840237	-0.892910
H	0.170947	-1.403304	-0.645867

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.425356
B1	F4	1.418468
B1	F3	1.430319
B1	F2	1.408299
O5	H6	0.984701
H7	O11	1.028165
H8	O19	0.983076
H9	O17	0.982102
H10	O21	0.977488
O11	H12	1.068743
O11	H15	1.021263
O13	H16	0.994642
O13	H14	0.990128
O17	H18	0.962441
O19	H20	0.965556
O21	H22	0.977196
O23	H24	0.992763
O23	H25	0.962794
O26	H28	0.992626
O26	H27	0.962955
O29	H30	0.988469
O29	H31	0.962775
O32	H34	0.980607
O32	H33	0.963000
O35	H37	0.975495
O35	H36	0.962380
O38	H39	0.965254
O38	H40	0.979787
O41	H43	0.962731
O41	H42	0.964552
O44	H46	0.977693
O44	H45	0.977852
O47	H48	0.981381
O47	H49	0.974140
O50	H51	0.965688
O50	H52	0.969585
O53	H55	0.982242
O53	H54	0.962493
O56	H58	0.970319
O56	H57	0.986399
O59	H61	0.980467
O59	H60	0.972243
O62	H64	0.985693
O62	H63	0.995390
O65	H67	0.979866
O65	H66	0.988887

Solvation input


CPCM Dielectric	-0.14543246Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11710902	Eh
Nuclear Repulsion	3420.05528335	Eh
Electronic Energy	-5346.17239238	Eh
One Electron Energy	-9484.45491995	Eh
Two Electron Energy	4138.28252757	Eh
Potential Energy	-3840.02956582	Eh
Kinetic Energy	1913.91245680	Eh
Virial Ratio	2.00637681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95711	3.20759	-1.74953
y	3.42504	-4.80475	-1.37970
z	-18.59030	20.68422	2.09391
μ [Debye]			7.77179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11710902	Eh
Dispersion correction	-0.03533076	Eh
Final Single Point Energy	-1925.91051479	Eh
CPCM Dielectric	-0.14543246	Eh
Nuclear Repulsion	3420.05528335	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF29_orca
B	0.236943	-0.403516	1.913200
F	-0.760169	-1.377262	2.115417
F	-0.054334	0.691142	2.786524
F	1.477634	-0.930731	2.354542
O	0.247721	-0.023324	0.539527
H	1.053468	0.477813	0.276336
H	2.488689	-0.237264	-2.804982
H	-3.554593	-0.156598	0.945440
H	-2.286792	-3.929230	-0.122872
H	2.267644	3.379690	1.730147
O	2.375921	0.784410	-2.780728
H	1.375303	0.997235	-3.090050
O	2.442974	1.326341	-0.290845
H	3.207533	0.902064	0.173690
H	2.443147	1.052905	-1.797687
H	2.376302	2.257697	0.051854
O	-1.318501	-4.090537	-0.153166
H	-1.030666	-4.006863	0.761406
O	-3.253431	-1.018717	0.581447
H	-2.369155	-1.163333	0.941226
O	2.194042	3.731429	0.821112
H	1.243881	3.934048	0.715988
O	-0.531109	4.096152	0.508697
H	-1.061562	3.738637	1.267895
H	-0.919702	4.948254	0.285338
O	-3.944925	1.516030	1.297650
H	-4.824371	1.656305	1.663956
H	-3.993154	1.812253	0.351483
O	4.316884	-2.165506	-0.649140
H	3.626015	-2.643693	-0.128460
H	5.063594	-2.769395	-0.717537
O	4.444646	0.048830	0.964320
H	3.990096	-0.248131	1.759661
H	4.494891	-0.752019	0.400666
O	-4.020038	-3.599950	0.017232
H	-4.265554	-4.048010	0.832793
H	-3.918116	-2.664450	0.274217
O	-1.905196	2.950726	2.483220
H	-1.293577	2.237202	2.703493
H	-2.663950	2.490249	2.068206
O	2.342667	2.414838	3.280950
H	1.503452	1.944282	3.212721
H	2.995780	1.748377	3.044043
O	-1.170130	-1.093445	-3.444003
H	-2.039628	-0.911653	-3.035201
H	-0.663212	-1.518887	-2.724338
O	2.606062	-1.750053	-2.763870
H	3.302625	-1.925335	-2.095151
H	1.781377	-2.021626	-2.322179
O	2.240582	-3.248712	0.665601
H	2.094516	-2.583720	1.350439
H	1.586385	-3.020315	-0.012599
O	-3.559386	-0.588041	-2.104521
H	-4.279394	-1.177927	-2.349503
H	-3.374242	-0.790449	-1.161360
O	-1.097837	2.063887	-1.140306
H	-0.845603	2.862426	-0.619061
H	-0.857615	1.314977	-0.572023
O	-3.842042	2.140384	-1.295206
H	-3.982636	1.255271	-1.672122
H	-2.863999	2.208165	-1.282806
O	0.054311	1.275996	-3.451377
H	-0.405065	0.395903	-3.523572
H	-0.343409	1.676743	-2.643410
O	0.201711	-2.162791	-1.264228
H	-0.415611	-2.840237	-0.892910
H	0.170947	-1.403304	-0.645867

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.425356
B1	F4	1.418468
B1	F3	1.430319
B1	F2	1.408299
O5	H6	0.984701
H7	O11	1.028165
H8	O19	0.983076
H9	O17	0.982102
H10	O21	0.977488
O11	H12	1.068743
O11	H15	1.021263
O13	H16	0.994642
O13	H14	0.990128
O17	H18	0.962441
O19	H20	0.965556
O21	H22	0.977196
O23	H24	0.992763
O23	H25	0.962794
O26	H28	0.992626
O26	H27	0.962955
O29	H30	0.988469
O29	H31	0.962775
O32	H34	0.980607
O32	H33	0.963000
O35	H37	0.975495
O35	H36	0.962380
O38	H39	0.965254
O38	H40	0.979787
O41	H43	0.962731
O41	H42	0.964552
O44	H46	0.977693
O44	H45	0.977852
O47	H48	0.981381
O47	H49	0.974140
O50	H51	0.965688
O50	H52	0.969585
O53	H55	0.982242
O53	H54	0.962493
O56	H58	0.970319
O56	H57	0.986399
O59	H61	0.980467
O59	H60	0.972243
O62	H64	0.985693
O62	H63	0.995390
O65	H67	0.979866
O65	H66	0.988887

Solvation input


CPCM Dielectric	-0.14543197Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1926.11707175	Eh
Nuclear Repulsion	3420.05528335	Eh
Electronic Energy	-5346.17235511	Eh
One Electron Energy	-9484.45309666	Eh
Two Electron Energy	4138.28074155	Eh
Potential Energy	-3840.02720115	Eh
Kinetic Energy	1913.91012940	Eh
Virial Ratio	2.00637801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95711	3.20774	-1.74937
y	3.42504	-4.80496	-1.37992
z	-18.59030	20.68451	2.09421
μ [Debye]			7.77233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11707175	Eh
Dispersion correction	-0.03533076	Eh
Final Single Point Energy	-1925.91047752	Eh
CPCM Dielectric	-0.14543197	Eh
Nuclear Repulsion	3420.05528335	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495627
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42BF3O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances