/21H2O/21-agua-BF3/Neutral/water CONF31

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF31_orca
B	0.479592	-0.565726	1.783706
F	0.255093	-1.959434	1.906498
F	-0.612352	0.068979	2.445795
F	1.650095	-0.243217	2.511543
O	0.558241	-0.184651	0.410578
H	1.370991	0.323109	0.173480
H	2.692174	-0.394996	-2.825644
H	-3.739128	-0.024674	1.783731
H	-2.067035	-3.305994	-0.410468
H	2.003250	3.277574	1.684023
O	2.606215	0.640762	-2.836663
H	1.623636	0.877893	-3.143494
O	2.687792	1.239268	-0.356345
H	3.446164	0.843418	0.141910
H	2.684849	0.939442	-1.865271
H	2.499857	2.142235	0.019568
O	-1.294503	-3.911204	-0.419038
H	-0.929013	-3.836119	0.466032
O	-3.350396	-0.911603	1.947048
H	-2.428594	-0.727298	2.165297
O	2.040687	3.560137	0.747170
H	1.103731	3.700961	0.511650
O	-0.705187	3.783154	0.243584
H	-1.191890	3.490078	1.056865
H	-1.132267	4.594661	-0.049061
O	-4.291268	1.607731	1.484716
H	-5.048690	1.823587	2.038778
H	-4.610412	1.682443	0.547155
O	4.180210	-2.381803	-0.435907
H	3.469293	-2.903019	0.010996
H	4.931232	-2.979159	-0.515900
O	4.595602	-0.082313	0.983233
H	4.121168	-0.230906	1.808514
H	4.510289	-0.933081	0.500796
O	-3.330227	-2.089637	-0.423068
H	-4.192923	-2.504295	-0.531177
H	-3.347925	-1.668019	0.477726
O	-1.975619	2.797230	2.359474
H	-1.435792	2.017871	2.537096
H	-2.817981	2.431203	2.015916
O	1.768025	2.597904	3.342161
H	0.828338	2.750642	3.490906
H	1.818817	1.653818	3.142904
O	-1.163216	-1.056655	-3.822156
H	-1.951223	-0.692899	-3.384469
H	-0.677256	-1.489385	-3.089867
O	2.760925	-1.873736	-2.733564
H	3.356464	-2.067828	-1.977397
H	1.865591	-2.097348	-2.393998
O	2.152988	-3.779278	0.649545
H	1.573150	-3.168221	1.126207
H	1.652777	-4.003392	-0.143537
O	-3.189916	0.118052	-2.080737
H	-3.242100	-0.677812	-1.509504
H	-2.448512	0.642705	-1.708767
O	-1.012592	1.495643	-1.155158
H	-0.967246	2.371953	-0.710046
H	-0.537749	0.880429	-0.560523
O	-5.128757	1.714168	-1.034871
H	-4.475235	1.123383	-1.474879
H	-4.917099	2.594716	-1.360843
O	0.282807	1.226934	-3.501708
H	-0.187448	0.400071	-3.766457
H	-0.153654	1.449085	-2.643376
O	0.259904	-2.095302	-1.697908
H	-0.239650	-2.832882	-1.273265
H	0.342319	-1.418134	-1.000097

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	F4	1.415569
B1	F2	1.417004
B1	O5	1.427195
B1	F3	1.426027
O5	H6	0.987217
H7	O11	1.039377
H8	O19	0.982053
H9	O17	0.981406
H10	O21	0.979253
O11	H15	1.019311
O11	H12	1.056332
O13	H14	0.989992
O13	H16	0.995982
O17	H18	0.960505
O19	H20	0.965049
O21	H22	0.976313
O23	H24	0.992068
O23	H25	0.962591
O26	H28	0.993205
O26	H27	0.962947
O29	H31	0.962947
O29	H30	0.988328
O32	H33	0.963461
O32	H34	0.981748
O35	H36	0.963262
O35	H37	0.994739
O38	H40	0.980603
O38	H39	0.964553
O41	H43	0.966220
O41	H42	0.963569
O44	H45	0.972031
O44	H46	0.979622
O47	H48	0.981900
O47	H49	0.983326
O50	H52	0.964063
O50	H51	0.967889
O53	H54	0.981035
O53	H55	0.981480
O56	H57	0.983921
O56	H58	0.978547
O59	H61	0.962508
O59	H60	0.984746
O62	H64	0.988222
O62	H63	0.987388
O65	H67	0.975853
O65	H66	0.986864

Solvation input


CPCM Dielectric	-0.14198345Eh
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	-1926.11915231	Eh
Nuclear Repulsion	3418.94292532	Eh
Electronic Energy	-5345.06207763	Eh
One Electron Energy	-9482.45608526	Eh
Two Electron Energy	4137.39400763	Eh
Potential Energy	-3840.03009635	Eh
Kinetic Energy	1913.91094404	Eh
Virial Ratio	2.00637867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.84880	5.40733	-2.44147
y	6.56395	-6.24923	0.31473
z	-18.27359	19.87478	1.60118
μ [Debye]			7.46424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11915231	Eh
Dispersion correction	-0.03506238	Eh
Final Single Point Energy	-1925.91244804	Eh
CPCM Dielectric	-0.14198345	Eh
Nuclear Repulsion	3418.94292532	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF31_orca
B	0.481619	-0.565887	1.786243
F	0.258920	-1.959167	1.913310
F	-0.609815	0.070557	2.448221
F	1.653046	-0.242439	2.512216
O	0.558964	-0.188048	0.411314
H	1.371045	0.320105	0.172263
H	2.691225	-0.395542	-2.826331
H	-3.741861	-0.025532	1.785408
H	-2.069731	-3.303943	-0.404194
H	2.002716	3.277146	1.682361
O	2.606876	0.640296	-2.836370
H	1.624862	0.879025	-3.143644
O	2.686950	1.239109	-0.356167
H	3.444817	0.843720	0.143080
H	2.685213	0.938166	-1.864758
H	2.498005	2.142380	0.018763
O	-1.297418	-3.910415	-0.426799
H	-0.928870	-3.854986	0.460808
O	-3.352158	-0.911997	1.948572
H	-2.430016	-0.725895	2.163601
O	2.039664	3.561126	0.746165
H	1.102532	3.701958	0.511639
O	-0.705888	3.784402	0.243232
H	-1.193223	3.492107	1.056468
H	-1.133051	4.595620	-0.049697
O	-4.291506	1.607857	1.485260
H	-5.049124	1.822611	2.039061
H	-4.610571	1.682530	0.547797
O	4.180882	-2.381548	-0.435633
H	3.472523	-2.904185	0.013431
H	4.932504	-2.977963	-0.516928
O	4.595750	-0.081948	0.983853
H	4.124734	-0.231299	1.810340
H	4.510459	-0.932884	0.501846
O	-3.331970	-2.088291	-0.421776
H	-4.194390	-2.502954	-0.530390
H	-3.351705	-1.666408	0.478728
O	-1.977689	2.800054	2.359775
H	-1.436152	2.021872	2.535627
H	-2.819456	2.432410	2.016805
O	1.767289	2.597009	3.341262
H	0.828635	2.752037	3.490186
H	1.816278	1.653303	3.142778
O	-1.163824	-1.055333	-3.823668
H	-1.951412	-0.691793	-3.385211
H	-0.677903	-1.488425	-3.091379
O	2.761228	-1.874319	-2.733544
H	3.355817	-2.068365	-1.976594
H	1.865435	-2.098095	-2.395314
O	2.154817	-3.780715	0.651525
H	1.573823	-3.170180	1.126112
H	1.657720	-4.002666	-0.143257
O	-3.189346	0.118278	-2.079232
H	-3.241823	-0.677362	-1.507642
H	-2.447781	0.643091	-1.707722
O	-1.010889	1.496947	-1.155907
H	-0.966181	2.373060	-0.710377
H	-0.536917	0.881509	-0.561200
O	-5.129000	1.714194	-1.034844
H	-4.474968	1.123296	-1.473987
H	-4.916506	2.594713	-1.360334
O	0.284357	1.226863	-3.502789
H	-0.186252	0.400081	-3.767735
H	-0.152398	1.449545	-2.644753
O	0.258918	-2.094601	-1.701179
H	-0.239131	-2.833170	-1.278157
H	0.340711	-1.419413	-1.001102

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	F4	1.415591
B1	F2	1.416676
B1	O5	1.427997
B1	F3	1.426360
O5	H6	0.987340
H7	O11	1.039315
H8	O19	0.981993
H9	O17	0.982236
H10	O21	0.979016
O11	H15	1.019261
O11	H12	1.056296
O13	H14	0.989920
O13	H16	0.996078
O17	H18	0.962677
O19	H20	0.964996
O21	H22	0.976244
O23	H24	0.992111
O23	H25	0.962471
O26	H28	0.993084
O26	H27	0.962704
O29	H31	0.962941
O29	H30	0.988221
O32	H33	0.962934
O32	H34	0.981681
O35	H37	0.994627
O35	H36	0.963074
O38	H40	0.980491
O38	H39	0.964237
O41	H43	0.965597
O41	H42	0.962956
O44	H46	0.979763
O44	H45	0.971957
O47	H48	0.981918
O47	H49	0.983321
O50	H52	0.963351
O50	H51	0.967233
O53	H54	0.981077
O53	H55	0.981513
O56	H57	0.983905
O56	H58	0.978310
O59	H61	0.962503
O59	H60	0.984766
O62	H64	0.988215
O62	H63	0.987541
O65	H67	0.976052
O65	H66	0.986146

Solvation input


CPCM Dielectric	-0.14221016Eh
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	-1926.11905424	Eh
Nuclear Repulsion	3418.14054018	Eh
Electronic Energy	-5344.25959442	Eh
One Electron Energy	-9480.87717068	Eh
Two Electron Energy	4136.61757627	Eh
Potential Energy	-3840.03266850	Eh
Kinetic Energy	1913.91361427	Eh
Virial Ratio	2.00637722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.87259	5.42883	-2.44376
y	6.54682	-6.24889	0.29793
z	-18.29715	19.89981	1.60265
μ [Debye]			7.46666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11905424	Eh
Dispersion correction	-0.03504146	Eh
Final Single Point Energy	-1925.91254285	Eh
CPCM Dielectric	-0.14221016	Eh
Nuclear Repulsion	3418.14054018	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF31_orca
B	0.485934	-0.566340	1.790964
F	0.265665	-1.958590	1.924342
F	-0.605349	0.072891	2.451356
F	1.658395	-0.239791	2.514160
O	0.561046	-0.193958	0.413260
H	1.371461	0.315834	0.172008
H	2.694321	-0.396205	-2.824851
H	-3.746088	-0.026194	1.787227
H	-2.072869	-3.306819	-0.416712
H	2.000271	3.278768	1.679897
O	2.607861	0.639343	-2.835727
H	1.625249	0.875512	-3.143117
O	2.686240	1.238339	-0.355640
H	3.444120	0.843287	0.143568
H	2.684907	0.937924	-1.864263
H	2.496398	2.141603	0.018898
O	-1.303192	-3.918138	-0.437011
H	-0.937001	-3.870571	0.453115
O	-3.356084	-0.912238	1.951447
H	-2.434147	-0.724006	2.165227
O	2.037225	3.562047	0.743779
H	1.100033	3.703263	0.509824
O	-0.707618	3.787215	0.242316
H	-1.195871	3.496063	1.055379
H	-1.134917	4.598180	-0.050912
O	-4.292446	1.608364	1.487028
H	-5.050560	1.821630	2.040409
H	-4.611270	1.682718	0.549676
O	4.183337	-2.380473	-0.435970
H	3.477279	-2.903629	0.015639
H	4.934987	-2.976813	-0.517801
O	4.597613	-0.081196	0.985603
H	4.129160	-0.231674	1.812867
H	4.512555	-0.931811	0.503200
O	-3.332813	-2.087817	-0.418261
H	-4.196734	-2.499480	-0.525832
H	-3.351122	-1.667160	0.482809
O	-1.981198	2.805296	2.359837
H	-1.438519	2.028143	2.535290
H	-2.822697	2.436009	2.018117
O	1.765097	2.596444	3.340095
H	0.827145	2.752851	3.488623
H	1.813840	1.653184	3.141539
O	-1.164126	-1.052544	-3.826089
H	-1.951337	-0.689205	-3.386875
H	-0.678694	-1.486462	-3.093567
O	2.760767	-1.875727	-2.733822
H	3.354702	-2.070582	-1.976510
H	1.864390	-2.099177	-2.396756
O	2.158586	-3.783401	0.653668
H	1.576449	-3.174200	1.127530
H	1.663877	-4.002697	-0.142703
O	-3.188086	0.118306	-2.075228
H	-3.240467	-0.677145	-1.503144
H	-2.446224	0.643550	-1.705033
O	-1.007323	1.499657	-1.157447
H	-0.963383	2.375491	-0.711259
H	-0.534851	0.883720	-0.562799
O	-5.129073	1.714114	-1.034231
H	-4.474208	1.123367	-1.472427
H	-4.915858	2.594687	-1.359100
O	0.287437	1.227299	-3.505239
H	-0.185399	0.401852	-3.770964
H	-0.149314	1.451043	-2.647559
O	0.256113	-2.096078	-1.705408
H	-0.242193	-2.834414	-1.283383
H	0.337979	-1.422273	-1.003653

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	F4	1.415737
B1	F2	1.415863
B1	O5	1.429118
B1	F3	1.426756
O5	H6	0.987351
H7	O11	1.039208
H8	O19	0.981909
H9	O17	0.983120
H10	O21	0.978739
O11	H15	1.019230
O11	H12	1.056310
O13	H14	0.989776
O13	H16	0.996095
O17	H18	0.963682
O19	H20	0.964936
O21	H22	0.976220
O23	H24	0.992085
O23	H25	0.962409
O26	H28	0.992878
O26	H27	0.962523
O29	H31	0.962962
O29	H30	0.988008
O32	H33	0.962527
O32	H34	0.981577
O35	H37	0.994593
O35	H36	0.963015
O38	H40	0.980442
O38	H39	0.963977
O41	H43	0.965163
O41	H42	0.962433
O44	H46	0.980060
O44	H45	0.971918
O47	H48	0.981962
O47	H49	0.983379
O50	H52	0.962826
O50	H51	0.966724
O53	H54	0.981206
O53	H55	0.981471
O56	H57	0.983921
O56	H58	0.977862
O59	H61	0.962502
O59	H60	0.984808
O62	H64	0.988144
O62	H63	0.987698
O65	H67	0.976307
O65	H66	0.985674

Solvation input


CPCM Dielectric	-0.14250544Eh
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	-1926.11873327	Eh
Nuclear Repulsion	3416.42062366	Eh
Electronic Energy	-5342.53935694	Eh
One Electron Energy	-9477.44165713	Eh
Two Electron Energy	4134.90230019	Eh
Potential Energy	-3840.02985792	Eh
Kinetic Energy	1913.91112464	Eh
Virial Ratio	2.00637836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.92415	5.46891	-2.45524
y	6.53815	-6.24158	0.29656
z	-18.34945	19.93843	1.58899
μ [Debye]			7.47178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11873327	Eh
Dispersion correction	-0.03500084	Eh
Final Single Point Energy	-1925.91257144	Eh
CPCM Dielectric	-0.14250544	Eh
Nuclear Repulsion	3416.42062366	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF31_orca
B	0.489023	-0.566998	1.794250
F	0.268995	-1.958323	1.930837
F	-0.601557	0.074421	2.453874
F	1.662551	-0.238497	2.515218
O	0.562608	-0.197886	0.415119
H	1.371976	0.312877	0.173064
H	2.691763	-0.397905	-2.826042
H	-3.748603	-0.025924	1.790516
H	-2.077550	-3.310329	-0.419078
H	1.998476	3.279336	1.677539
O	2.609682	0.637899	-2.835532
H	1.628840	0.879091	-3.145612
O	2.685888	1.237375	-0.355244
H	3.443610	0.843666	0.144983
H	2.685839	0.935395	-1.863638
H	2.494783	2.140941	0.017757
O	-1.309564	-3.923431	-0.447910
H	-0.940146	-3.886446	0.441081
O	-3.358337	-0.911963	1.954353
H	-2.436410	-0.722938	2.167266
O	2.035040	3.562415	0.741437
H	1.097716	3.704124	0.508098
O	-0.709504	3.789787	0.241483
H	-1.198442	3.499374	1.054333
H	-1.136786	4.600619	-0.052312
O	-4.293902	1.608699	1.488852
H	-5.052448	1.821702	2.041800
H	-4.612215	1.682853	0.551419
O	4.185590	-2.379709	-0.435599
H	3.480702	-2.903735	0.016401
H	4.937420	-2.975759	-0.518348
O	4.599766	-0.080218	0.986630
H	4.132664	-0.230950	1.814690
H	4.514840	-0.930835	0.504389
O	-3.333057	-2.087436	-0.415136
H	-4.197515	-2.497775	-0.524175
H	-3.353587	-1.665885	0.485587
O	-1.984181	2.809336	2.359725
H	-1.440874	2.032710	2.535648
H	-2.825449	2.439004	2.018431
O	1.763012	2.596668	3.338979
H	0.825117	2.753673	3.487465
H	1.811895	1.653293	3.140410
O	-1.164482	-1.050237	-3.827853
H	-1.951207	-0.686852	-3.387840
H	-0.679105	-1.484994	-3.095612
O	2.760749	-1.877500	-2.733300
H	3.354400	-2.070611	-1.975375
H	1.864205	-2.100845	-2.396787
O	2.161030	-3.785566	0.654998
H	1.578806	-3.176528	1.129023
H	1.667165	-4.003199	-0.142483
O	-3.186884	0.118629	-2.071668
H	-3.238992	-0.676878	-1.499535
H	-2.444734	0.643973	-1.702503
O	-1.004244	1.501961	-1.158582
H	-0.960981	2.377672	-0.711997
H	-0.533055	0.885729	-0.563788
O	-5.129023	1.714186	-1.033482
H	-4.473628	1.123246	-1.470713
H	-4.915087	2.594666	-1.358130
O	0.289950	1.227131	-3.506852
H	-0.182442	0.401079	-3.771570
H	-0.146403	1.451586	-2.649264
O	0.254173	-2.096985	-1.707990
H	-0.244148	-2.836103	-1.287598
H	0.335676	-1.424713	-1.004730

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	F4	1.415936
B1	F2	1.415222
B1	O5	1.429567
B1	F3	1.426845
O5	H6	0.987191
H7	O11	1.039094
H8	O19	0.981945
H9	O17	0.983121
H10	O21	0.978651
O11	H15	1.019255
O11	H12	1.056586
O13	H14	0.989635
O13	H16	0.996033
O17	H18	0.963402
O19	H20	0.964890
O21	H22	0.976271
O23	H24	0.992031
O23	H25	0.962462
O26	H28	0.992775
O26	H27	0.962556
O29	H31	0.963001
O29	H30	0.987813
O32	H33	0.962594
O32	H34	0.981488
O35	H37	0.994700
O35	H36	0.963097
O38	H40	0.980489
O38	H39	0.963991
O41	H43	0.965285
O41	H42	0.962469
O44	H46	0.980195
O44	H45	0.971903
O47	H48	0.981918
O47	H49	0.983318
O50	H52	0.962934
O50	H51	0.966753
O53	H54	0.981266
O53	H55	0.981354
O56	H57	0.983961
O56	H58	0.977518
O59	H61	0.962502
O59	H60	0.984847
O62	H64	0.988049
O62	H63	0.987720
O65	H67	0.976303
O65	H66	0.985570

Solvation input


CPCM Dielectric	-0.14272779Eh
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	-1926.11849800	Eh
Nuclear Repulsion	3415.12077726	Eh
Electronic Energy	-5341.23927526	Eh
One Electron Energy	-9474.86182957	Eh
Two Electron Energy	4133.62255431	Eh
Potential Energy	-3840.02735448	Eh
Kinetic Energy	1913.90885648	Eh
Virial Ratio	2.00637943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95852	5.49631	-2.46221
y	6.53312	-6.23959	0.29353
z	-18.38144	19.96261	1.58117
μ [Debye]			7.47511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.118498	Eh
Dispersion correction	-0.034968	Eh
Final Single Point Energy	-1925.91258616	Eh
CPCM Dielectric	-0.14272779	Eh
Nuclear Repulsion	3415.12077726	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF31_orca
B	0.489023	-0.566998	1.794250
F	0.268995	-1.958323	1.930837
F	-0.601557	0.074421	2.453874
F	1.662551	-0.238497	2.515218
O	0.562608	-0.197886	0.415119
H	1.371976	0.312877	0.173064
H	2.691763	-0.397905	-2.826042
H	-3.748603	-0.025924	1.790516
H	-2.077550	-3.310329	-0.419078
H	1.998476	3.279336	1.677539
O	2.609682	0.637899	-2.835532
H	1.628840	0.879091	-3.145612
O	2.685888	1.237375	-0.355244
H	3.443610	0.843666	0.144983
H	2.685839	0.935395	-1.863638
H	2.494783	2.140941	0.017757
O	-1.309564	-3.923431	-0.447910
H	-0.940146	-3.886446	0.441081
O	-3.358337	-0.911963	1.954353
H	-2.436410	-0.722938	2.167266
O	2.035040	3.562415	0.741437
H	1.097716	3.704124	0.508098
O	-0.709504	3.789787	0.241483
H	-1.198442	3.499374	1.054333
H	-1.136786	4.600619	-0.052312
O	-4.293902	1.608699	1.488852
H	-5.052448	1.821702	2.041800
H	-4.612215	1.682853	0.551419
O	4.185590	-2.379709	-0.435599
H	3.480702	-2.903735	0.016401
H	4.937420	-2.975759	-0.518348
O	4.599766	-0.080218	0.986630
H	4.132664	-0.230950	1.814690
H	4.514840	-0.930835	0.504389
O	-3.333057	-2.087436	-0.415136
H	-4.197515	-2.497775	-0.524175
H	-3.353587	-1.665885	0.485587
O	-1.984181	2.809336	2.359725
H	-1.440874	2.032710	2.535648
H	-2.825449	2.439004	2.018431
O	1.763012	2.596668	3.338979
H	0.825117	2.753673	3.487465
H	1.811895	1.653293	3.140410
O	-1.164482	-1.050237	-3.827853
H	-1.951207	-0.686852	-3.387840
H	-0.679105	-1.484994	-3.095612
O	2.760749	-1.877500	-2.733300
H	3.354400	-2.070611	-1.975375
H	1.864205	-2.100845	-2.396787
O	2.161030	-3.785566	0.654998
H	1.578806	-3.176528	1.129023
H	1.667165	-4.003199	-0.142483
O	-3.186884	0.118629	-2.071668
H	-3.238992	-0.676878	-1.499535
H	-2.444734	0.643973	-1.702503
O	-1.004244	1.501961	-1.158582
H	-0.960981	2.377672	-0.711997
H	-0.533055	0.885729	-0.563788
O	-5.129023	1.714186	-1.033482
H	-4.473628	1.123246	-1.470713
H	-4.915087	2.594666	-1.358130
O	0.289950	1.227131	-3.506852
H	-0.182442	0.401079	-3.771570
H	-0.146403	1.451586	-2.649264
O	0.254173	-2.096985	-1.707990
H	-0.244148	-2.836103	-1.287598
H	0.335676	-1.424713	-1.004730

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	F4	1.415936
B1	F2	1.415222
B1	O5	1.429567
B1	F3	1.426845
O5	H6	0.987191
H7	O11	1.039094
H8	O19	0.981945
H9	O17	0.983121
H10	O21	0.978651
O11	H15	1.019255
O11	H12	1.056586
O13	H14	0.989635
O13	H16	0.996033
O17	H18	0.963402
O19	H20	0.964890
O21	H22	0.976271
O23	H24	0.992031
O23	H25	0.962462
O26	H28	0.992775
O26	H27	0.962556
O29	H31	0.963001
O29	H30	0.987813
O32	H33	0.962594
O32	H34	0.981488
O35	H37	0.994700
O35	H36	0.963097
O38	H40	0.980489
O38	H39	0.963991
O41	H43	0.965285
O41	H42	0.962469
O44	H46	0.980195
O44	H45	0.971903
O47	H48	0.981918
O47	H49	0.983318
O50	H52	0.962934
O50	H51	0.966753
O53	H54	0.981266
O53	H55	0.981354
O56	H57	0.983961
O56	H58	0.977518
O59	H61	0.962502
O59	H60	0.984847
O62	H64	0.988049
O62	H63	0.987720
O65	H67	0.976303
O65	H66	0.985570

Solvation input


CPCM Dielectric	-0.14272763Eh
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	-1926.11851676	Eh
Nuclear Repulsion	3415.12077726	Eh
Electronic Energy	-5341.23929402	Eh
One Electron Energy	-9474.86288397	Eh
Two Electron Energy	4133.62358996	Eh
Potential Energy	-3840.02837857	Eh
Kinetic Energy	1913.90986181	Eh
Virial Ratio	2.00637891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95852	5.49630	-2.46223
y	6.53312	-6.23963	0.29350
z	-18.38144	19.96238	1.58094
μ [Debye]			7.47482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11851676	Eh
Dispersion correction	-0.034968	Eh
Final Single Point Energy	-1925.91260492	Eh
CPCM Dielectric	-0.14272763	Eh
Nuclear Repulsion	3415.12077726	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495631
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 )

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