/15H2O/15-agua-BF3/gas CONF31

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.257174	-1.139817	-1.281817
F	2.627638	-1.104790	-0.973393
F	1.105207	-0.856944	-2.661025
F	0.757235	-2.440964	-1.046842
O	0.509472	-0.199165	-0.466189
H	-1.075620	-2.276523	-3.610035
H	-2.829521	0.513306	0.873594
O	-2.084275	0.753474	-0.698089
H	-1.208187	0.319017	-0.679186
O	-3.128496	-2.259355	1.024124
H	-3.231294	-2.132945	-0.005837
H	-1.890280	1.700959	-0.793366
H	-3.168331	-1.299519	1.426639
O	-1.370314	-2.848571	-2.897604
H	-0.607117	-2.892983	-2.306380
O	-3.152414	0.138193	1.722277
H	-2.526083	0.448393	2.402743
O	2.584705	2.519456	1.535893
H	2.813466	1.559418	1.713721
H	3.311100	3.045855	1.875007
O	1.477555	2.362990	-0.918482
H	2.042818	2.148489	-1.696007
H	2.046703	2.532567	-0.140657
O	-3.322110	-1.739562	-1.417605
H	-2.664870	-2.183160	-2.003942
H	-3.113088	-0.793543	-1.451970
O	3.100727	-0.003314	1.902382
H	2.260126	-0.403643	2.203786
H	3.259336	-0.419264	1.047431
O	-1.097237	1.056824	3.343754
H	-0.739694	1.910633	2.959442
H	-1.196919	1.190371	4.288270
O	-0.797558	-3.142523	1.549605
H	-0.293023	-2.394256	1.941805
H	-0.308138	-3.357612	0.748828
O	0.498090	-0.850147	2.186435
H	0.429875	-0.564370	1.248613
H	-0.039482	-0.218061	2.705616
O	2.875882	1.370250	-2.997520
H	3.642388	0.911623	-2.643826
H	2.253578	0.652770	-3.182362
O	-0.941202	3.337238	-0.501861
H	-0.037595	3.082985	-0.803019
H	-1.172386	4.149222	-0.958994
O	-0.090751	3.180289	2.256019
H	0.853657	3.015636	2.087615
H	0.869241	0.705742	-0.576260
H	-0.488596	3.354044	1.387084
H	-2.209424	-2.660234	1.231291

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	F2	1.405178
B1	F3	1.416095
B1	F4	1.413554
B1	O5	1.452286
O5	H47	0.980003
H6	O14	0.960022
H7	O16	0.982462
O8	H9	0.978080
O8	H12	0.971823
O10	H11	1.042769
O10	H49	1.023873
O10	H13	1.041581
O14	H15	0.966430
O16	H17	0.975473
O18	H20	0.959033
O18	H19	1.002810
O21	H23	0.978620
O21	H22	0.984925
O24	H26	0.969445
O24	H25	0.986172
O27	H29	0.963905
O27	H28	0.978631
O30	H31	1.002259
O30	H32	0.959105
O33	H34	0.984012
O33	H35	0.962829
O36	H38	0.978808
O36	H37	0.982767
O39	H40	0.960713
O39	H41	0.967578
O42	H44	0.960070
O42	H43	0.985823
O45	H46	0.973333
O45	H48	0.971349

Total SCF energy

	Value	Units
Total Energy	-1468.30528174	Eh
Nuclear Repulsion	2139.55438709	Eh
Electronic Energy	-3607.85966883	Eh
One Electron Energy	-6299.24746943	Eh
Two Electron Energy	2691.38780060	Eh
Potential Energy	-2927.54680988	Eh
Kinetic Energy	1459.24152814	Eh
Virial Ratio	2.00621128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98046	12.09975	1.11930
y	16.05881	-13.52484	2.53397
z	14.35921	-13.97091	0.38830
μ [Debye]			7.11004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30528174	Eh
Dispersion correction	-0.02425582	Eh
Final Single Point Energy	-1468.14695478	Eh
Nuclear Repulsion	2139.55438709	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.256475	-1.139128	-1.282429
F	2.627212	-1.102594	-0.974182
F	1.104268	-0.856111	-2.661457
F	0.757891	-2.440969	-1.047504
O	0.508027	-0.199211	-0.465969
H	-1.075336	-2.278276	-3.609664
H	-2.831233	0.514191	0.873527
O	-2.085596	0.752695	-0.698611
H	-1.208647	0.319796	-0.679342
O	-3.127607	-2.258607	1.024376
H	-3.230604	-2.132965	-0.005606
H	-1.893489	1.700514	-0.794971
H	-3.168139	-1.298613	1.426743
O	-1.370138	-2.850648	-2.897556
H	-0.607018	-2.894834	-2.306140
O	-3.153093	0.138774	1.722563
H	-2.526456	0.449823	2.402486
O	2.586478	2.518788	1.535351
H	2.814616	1.558952	1.714199
H	3.313208	3.045478	1.873478
O	1.477489	2.362895	-0.918023
H	2.042866	2.148297	-1.695526
H	2.046940	2.532624	-0.140586
O	-3.322069	-1.741039	-1.417804
H	-2.664810	-2.184916	-2.003918
H	-3.113286	-0.795053	-1.452616
O	3.101676	-0.004154	1.903294
H	2.260517	-0.404135	2.203915
H	3.261415	-0.420824	1.048849
O	-1.097403	1.056087	3.343643
H	-0.744318	1.911340	2.957818
H	-1.199010	1.191519	4.287757
O	-0.796769	-3.142245	1.550129
H	-0.292265	-2.393526	1.941671
H	-0.307534	-3.357931	0.749409
O	0.498450	-0.849672	2.186090
H	0.428277	-0.565384	1.247889
H	-0.040699	-0.219015	2.705265
O	2.875464	1.370765	-2.997802
H	3.642702	0.912978	-2.644502
H	2.254486	0.652596	-3.183555
O	-0.941447	3.335320	-0.505907
H	-0.035721	3.086230	-0.804410
H	-1.169916	4.153322	-0.951473
O	-0.089529	3.179244	2.257755
H	0.854640	3.016493	2.088019
H	0.867790	0.705813	-0.576016
H	-0.488209	3.353300	1.389294
H	-2.208629	-2.659531	1.231772

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	F2	1.405443
B1	F3	1.415975
B1	F4	1.413706
B1	O5	1.452661
O5	H47	0.980106
H6	O14	0.960008
H7	O16	0.982545
O8	H9	0.978168
O8	H12	0.971880
O10	H11	1.042716
O10	H49	1.023852
O10	H13	1.041696
O14	H15	0.966477
O16	H17	0.975562
O18	H20	0.959098
O18	H19	1.002656
O21	H23	0.978515
O21	H22	0.984995
O24	H26	0.969377
O24	H25	0.986177
O27	H29	0.963954
O27	H28	0.978727
O30	H31	1.002491
O30	H32	0.959175
O33	H34	0.984078
O33	H35	0.962821
O36	H38	0.978751
O36	H37	0.982835
O39	H40	0.960752
O39	H41	0.967411
O42	H44	0.959090
O42	H43	0.985642
O45	H46	0.973012
O45	H48	0.971322

Total SCF energy

	Value	Units
Total Energy	-1468.30521494	Eh
Nuclear Repulsion	2139.43904267	Eh
Electronic Energy	-3607.74425760	Eh
One Electron Energy	-6299.02975253	Eh
Two Electron Energy	2691.28549492	Eh
Potential Energy	-2927.54653916	Eh
Kinetic Energy	1459.24132422	Eh
Virial Ratio	2.00621137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.98032	12.09767	1.11735
y	16.06183	-13.51608	2.54575
z	14.36997	-13.97437	0.39560
μ [Debye]			7.13781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30521494	Eh
Dispersion correction	-0.02425054	Eh
Final Single Point Energy	-1468.14696168	Eh
Nuclear Repulsion	2139.43904267	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.254632	-1.137438	-1.283708
F	2.625812	-1.097880	-0.975645
F	1.101878	-0.854607	-2.662397
F	0.758734	-2.440531	-1.048502
O	0.504478	-0.198764	-0.466121
H	-1.074781	-2.282671	-3.608875
H	-2.834298	0.515747	0.872749
O	-2.088533	0.752916	-0.699876
H	-1.211021	0.320741	-0.680079
O	-3.125731	-2.256768	1.024866
H	-3.229271	-2.133034	-0.005195
H	-1.897515	1.700540	-0.800872
H	-3.167404	-1.296332	1.426643
O	-1.369579	-2.855670	-2.897272
H	-0.606542	-2.899156	-2.305613
O	-3.155529	0.140507	1.722197
H	-2.528288	0.452086	2.401523
O	2.590316	2.517840	1.534764
H	2.817856	1.558133	1.713939
H	3.318208	3.044627	1.870381
O	1.477388	2.364106	-0.917485
H	2.042569	2.148299	-1.694949
H	2.047605	2.531174	-0.140186
O	-3.321692	-1.744169	-1.418287
H	-2.664516	-2.188961	-2.003785
H	-3.112844	-0.798296	-1.454021
O	3.102772	-0.006140	1.905814
H	2.259620	-0.404258	2.203865
H	3.264613	-0.423584	1.052101
O	-1.101987	1.056716	3.342651
H	-0.740599	1.911564	2.962976
H	-1.206018	1.189261	4.287017
O	-0.795253	-3.141637	1.551114
H	-0.290510	-2.392447	1.941744
H	-0.306208	-3.358573	0.750633
O	0.497054	-0.848518	2.185171
H	0.428460	-0.563504	1.246917
H	-0.041918	-0.217969	2.704576
O	2.875536	1.372576	-2.998603
H	3.643086	0.915302	-2.645255
H	2.255283	0.654162	-3.184838
O	-0.941237	3.336346	-0.508810
H	-0.037986	3.084216	-0.811574
H	-1.164415	4.161683	-0.941030
O	-0.087368	3.178417	2.261298
H	0.856292	3.016073	2.090373
H	0.864677	0.706323	-0.575940
H	-0.487031	3.347824	1.392729
H	-2.206981	-2.657870	1.232635

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	F2	1.405917
B1	F3	1.415666
B1	F4	1.413962
B1	O5	1.453371
O5	H47	0.980299
H6	O14	0.960007
H7	O16	0.982627
O8	H9	0.978363
O8	H12	0.971946
O10	H11	1.042620
O10	H49	1.023793
O10	H13	1.041921
O14	H15	0.966528
O16	H17	0.975703
O18	H20	0.959151
O18	H19	1.002455
O21	H23	0.978393
O21	H22	0.985115
O24	H26	0.969314
O24	H25	0.986168
O27	H29	0.963991
O27	H28	0.978896
O30	H31	1.002756
O30	H32	0.959280
O33	H34	0.984197
O33	H35	0.962806
O36	H38	0.978705
O36	H37	0.982985
O39	H40	0.960774
O39	H41	0.967221
O42	H44	0.958021
O42	H43	0.985443
O45	H46	0.972659
O45	H48	0.971000

Total SCF energy

	Value	Units
Total Energy	-1468.30506085	Eh
Nuclear Repulsion	2139.06148448	Eh
Electronic Energy	-3607.36654532	Eh
One Electron Energy	-6298.27265592	Eh
Two Electron Energy	2690.90611060	Eh
Potential Energy	-2927.54385531	Eh
Kinetic Energy	1459.23879446	Eh
Virial Ratio	2.00621301

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95989	12.08680	1.12691
y	16.03900	-13.49745	2.54155
z	14.38415	-13.98273	0.40142
μ [Debye]			7.13992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30506085	Eh
Dispersion correction	-0.02423992	Eh
Final Single Point Energy	-1468.14696826	Eh
Nuclear Repulsion	2139.06148448	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.253115	-1.136059	-1.284151
F	2.624294	-1.094700	-0.976128
F	1.099478	-0.853436	-2.662500
F	0.758743	-2.439601	-1.048482
O	0.502055	-0.197879	-0.466429
H	-1.074376	-2.287084	-3.608517
H	-2.836573	0.517093	0.871318
O	-2.091186	0.752981	-0.702335
H	-1.213480	0.321255	-0.680575
O	-3.124195	-2.255615	1.025576
H	-3.228236	-2.133561	-0.004566
H	-1.900774	1.700286	-0.805459
H	-3.166626	-1.294650	1.426497
O	-1.368840	-2.859987	-2.896652
H	-0.605726	-2.902627	-2.305092
O	-3.156958	0.141879	1.721040
H	-2.529109	0.453814	2.399787
O	2.593376	2.516917	1.533780
H	2.820416	1.557391	1.713899
H	3.322078	3.043554	1.867682
O	1.477173	2.363778	-0.917848
H	2.041768	2.148760	-1.695813
H	2.048097	2.530219	-0.140807
O	-3.320950	-1.746775	-1.418423
H	-2.663889	-2.192116	-2.003551
H	-3.112824	-0.800759	-1.455763
O	3.103396	-0.007708	1.907258
H	2.259625	-0.404670	2.204783
H	3.265346	-0.425382	1.053774
O	-1.104603	1.056268	3.342682
H	-0.742365	1.910688	2.962812
H	-1.210329	1.189496	4.286758
O	-0.793892	-3.140925	1.552276
H	-0.289264	-2.390985	1.941725
H	-0.305205	-3.358772	0.751839
O	0.497136	-0.847082	2.184061
H	0.427255	-0.562403	1.245710
H	-0.042616	-0.217631	2.703874
O	2.876254	1.374197	-2.999426
H	3.643004	0.916174	-2.645434
H	2.255044	0.656531	-3.185708
O	-0.942032	3.337511	-0.508925
H	-0.036800	3.087836	-0.807812
H	-1.162636	4.167218	-0.935419
O	-0.085429	3.177001	2.263122
H	0.858500	3.013274	2.094224
H	0.863030	0.706831	-0.575715
H	-0.483062	3.344382	1.393315
H	-2.205499	-2.656580	1.233522

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	F2	1.405959
B1	F3	1.415389
B1	F4	1.413918
B1	O5	1.453596
O5	H47	0.980177
H6	O14	0.960041
H7	O16	0.982578
O8	H9	0.978381
O8	H12	0.971740
O10	H11	1.042552
O10	H49	1.023727
O10	H13	1.042109
O14	H15	0.966491
O16	H17	0.975805
O18	H20	0.959085
O18	H19	1.002337
O21	H23	0.978494
O21	H22	0.985002
O24	H26	0.969359
O24	H25	0.986120
O27	H29	0.963906
O27	H28	0.978800
O30	H31	1.002772
O30	H32	0.959274
O33	H34	0.984241
O33	H35	0.962794
O36	H38	0.978645
O36	H37	0.983071
O39	H40	0.960729
O39	H41	0.967289
O42	H44	0.958633
O42	H43	0.985452
O45	H46	0.972798
O45	H48	0.970924

Total SCF energy

	Value	Units
Total Energy	-1468.30499518	Eh
Nuclear Repulsion	2138.91130251	Eh
Electronic Energy	-3607.21629769	Eh
One Electron Energy	-6297.97455823	Eh
Two Electron Energy	2690.75826054	Eh
Potential Energy	-2927.54356858	Eh
Kinetic Energy	1459.23857340	Eh
Virial Ratio	2.00621312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94522	12.07508	1.12986
y	16.02527	-13.48348	2.54179
z	14.39041	-13.98454	0.40587
μ [Debye]			7.14512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30499518	Eh
Dispersion correction	-0.02423522	Eh
Final Single Point Energy	-1468.14697736	Eh
Nuclear Repulsion	2138.91130251	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.250815	-1.134021	-1.283966
F	2.621868	-1.090960	-0.976396
F	1.095876	-0.852058	-2.662006
F	0.758165	-2.437834	-1.047318
O	0.499283	-0.195937	-0.466444
H	-1.073705	-2.293837	-3.608394
H	-2.839623	0.519262	0.868572
O	-2.094157	0.753845	-0.706215
H	-1.215996	0.323265	-0.684508
O	-3.122422	-2.254585	1.026466
H	-3.226198	-2.134646	-0.003822
H	-1.905109	1.701122	-0.808952
H	-3.166050	-1.292772	1.425840
O	-1.367530	-2.866045	-2.895676
H	-0.604479	-2.906771	-2.303980
O	-3.158205	0.143433	1.718593
H	-2.529990	0.456142	2.396805
O	2.597125	2.514925	1.533066
H	2.824039	1.555657	1.713934
H	3.326815	3.041387	1.864931
O	1.477281	2.364122	-0.917681
H	2.041688	2.149934	-1.695816
H	2.048503	2.530518	-0.140790
O	-3.319574	-1.750215	-1.418634
H	-2.662538	-2.196159	-2.003218
H	-3.112671	-0.803977	-1.458216
O	3.104256	-0.010099	1.908476
H	2.259763	-0.405432	2.205642
H	3.265406	-0.427504	1.054829
O	-1.107211	1.054979	3.342966
H	-0.746538	1.908995	2.961309
H	-1.215522	1.189801	4.286475
O	-0.792083	-3.139743	1.553862
H	-0.287350	-2.389105	1.941847
H	-0.304061	-3.358565	0.753311
O	0.497715	-0.845169	2.182990
H	0.426122	-0.560569	1.244615
H	-0.043925	-0.218005	2.703346
O	2.876029	1.376093	-3.000156
H	3.641950	0.917011	-2.645797
H	2.254324	0.659209	-3.188074
O	-0.940525	3.341268	-0.502793
H	-0.037778	3.087966	-0.805866
H	-1.160886	4.171295	-0.929836
O	-0.081930	3.173695	2.264974
H	0.862376	3.010563	2.096509
H	0.860882	0.708363	-0.575704
H	-0.478802	3.344557	1.395370
H	-2.203821	-2.655099	1.235354

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	F2	1.405788
B1	F3	1.415098
B1	F4	1.413731
B1	O5	1.453666
O5	H47	0.980026
H6	O14	0.960064
H7	O16	0.982485
O8	H9	0.978283
O8	H12	0.971405
O10	H11	1.042424
O10	H49	1.023657
O10	H13	1.042347
O14	H15	0.966442
O16	H17	0.975916
O18	H20	0.959033
O18	H19	1.002197
O21	H23	0.978541
O21	H22	0.984848
O24	H26	0.969403
O24	H25	0.986053
O27	H29	0.963799
O27	H28	0.978654
O30	H31	1.002542
O30	H32	0.959228
O33	H34	0.984249
O33	H35	0.962772
O36	H38	0.978509
O36	H37	0.983194
O39	H40	0.960709
O39	H41	0.967343
O42	H44	0.959098
O42	H43	0.985377
O45	H46	0.972988
O45	H48	0.971037

Total SCF energy

	Value	Units
Total Energy	-1468.30495639	Eh
Nuclear Repulsion	2138.90107383	Eh
Electronic Energy	-3607.20603022	Eh
One Electron Energy	-6297.96334390	Eh
Two Electron Energy	2690.75731369	Eh
Potential Energy	-2927.54460230	Eh
Kinetic Energy	1459.23964592	Eh
Virial Ratio	2.00621235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93237	12.05510	1.12273
y	16.00646	-13.46564	2.54082
z	14.37739	-13.98098	0.39641
μ [Debye]			7.13219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30495639	Eh
Dispersion correction	-0.02423158	Eh
Final Single Point Energy	-1468.1469877	Eh
Nuclear Repulsion	2138.90107383	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.248061	-1.131734	-1.283628
F	2.619134	-1.087505	-0.977131
F	1.091618	-0.850762	-2.661526
F	0.757027	-2.435769	-1.045734
O	0.496542	-0.193561	-0.466157
H	-1.072732	-2.302078	-3.608669
H	-2.842033	0.520663	0.864710
O	-2.097055	0.754509	-0.711914
H	-1.218111	0.325742	-0.688049
O	-3.120761	-2.253698	1.027303
H	-3.224695	-2.135895	-0.003019
H	-1.909794	1.702130	-0.811392
H	-3.165082	-1.290846	1.424687
O	-1.365886	-2.872927	-2.894610
H	-0.603000	-2.911049	-2.302535
O	-3.159708	0.145079	1.715045
H	-2.531596	0.458453	2.393163
O	2.600958	2.512783	1.532279
H	2.826407	1.553457	1.714520
H	3.331850	3.038462	1.862779
O	1.477344	2.364800	-0.917138
H	2.040872	2.150866	-1.695889
H	2.049560	2.529201	-0.140585
O	-3.318003	-1.754436	-1.419166
H	-2.660625	-2.201090	-2.002759
H	-3.112740	-0.808023	-1.461318
O	3.105181	-0.012618	1.909273
H	2.259383	-0.405892	2.205548
H	3.265493	-0.429512	1.055243
O	-1.111582	1.054882	3.342082
H	-0.744158	1.907387	2.963981
H	-1.222366	1.187467	4.285585
O	-0.790392	-3.138349	1.555838
H	-0.285407	-2.387137	1.942428
H	-0.302851	-3.358205	0.755299
O	0.497384	-0.843068	2.182597
H	0.425936	-0.557587	1.244343
H	-0.044795	-0.216935	2.703433
O	2.874931	1.377871	-3.001473
H	3.639795	0.917742	-2.646104
H	2.252995	0.661778	-3.191068
O	-0.938998	3.344263	-0.497095
H	-0.035648	3.093444	-0.799895
H	-1.159282	4.175189	-0.922538
O	-0.078491	3.170477	2.265235
H	0.865925	3.008424	2.096328
H	0.858772	0.710491	-0.575418
H	-0.475837	3.345042	1.396290
H	-2.202076	-2.653694	1.236675

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	F2	1.405609
B1	F3	1.414928
B1	F4	1.413582
B1	O5	1.453688
O5	H47	0.980030
H6	O14	0.960046
H7	O16	0.982370
O8	H9	0.978240
O8	H12	0.971055
O10	H11	1.042230
O10	H49	1.023629
O10	H13	1.042575
O14	H15	0.966437
O16	H17	0.975998
O18	H20	0.959047
O18	H19	1.002170
O21	H23	0.978516
O21	H22	0.984776
O24	H26	0.969333
O24	H25	0.986015
O27	H29	0.963778
O27	H28	0.978682
O30	H31	1.002360
O30	H32	0.959192
O33	H34	0.984267
O33	H35	0.962754
O36	H38	0.978402
O36	H37	0.983323
O39	H40	0.960741
O39	H41	0.967233
O42	H44	0.959148
O42	H43	0.985210
O45	H46	0.972991
O45	H48	0.971299

Total SCF energy

	Value	Units
Total Energy	-1468.30492868	Eh
Nuclear Repulsion	2138.93473119	Eh
Electronic Energy	-3607.23965987	Eh
One Electron Energy	-6298.03906244	Eh
Two Electron Energy	2690.79940257	Eh
Potential Energy	-2927.54674498	Eh
Kinetic Energy	1459.24181630	Eh
Virial Ratio	2.00621084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90685	12.03081	1.12396
y	15.98839	-13.44674	2.54165
z	14.37580	-13.97755	0.39825
μ [Debye]			7.13602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30492868	Eh
Dispersion correction	-0.02422926	Eh
Final Single Point Energy	-1468.14699955	Eh
Nuclear Repulsion	2138.93473119	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.246872	-1.130511	-1.283447
F	2.618257	-1.086319	-0.977770
F	1.089754	-0.850294	-2.661490
F	0.756077	-2.434621	-1.044768
O	0.495723	-0.192141	-0.465780
H	-1.072317	-2.306629	-3.609032
H	-2.842296	0.520027	0.862600
O	-2.097556	0.755452	-0.714242
H	-1.218785	0.326204	-0.688366
O	-3.120227	-2.253565	1.027395
H	-3.224008	-2.136621	-0.002899
H	-1.909379	1.702924	-0.813531
H	-3.164633	-1.290194	1.423754
O	-1.364971	-2.876373	-2.893915
H	-0.602102	-2.912560	-2.301636
O	-3.160060	0.145574	1.713358
H	-2.531795	0.459161	2.391266
O	2.602245	2.512025	1.532377
H	2.828077	1.552357	1.712836
H	3.333598	3.037305	1.862619
O	1.477372	2.366293	-0.916345
H	2.039716	2.151404	-1.695826
H	2.050768	2.527838	-0.140094
O	-3.317236	-1.756586	-1.419819
H	-2.659714	-2.203577	-2.003040
H	-3.112692	-0.810196	-1.463000
O	3.105501	-0.013574	1.908865
H	2.259231	-0.406178	2.205150
H	3.265609	-0.430860	1.054883
O	-1.112845	1.055351	3.341200
H	-0.744544	1.907931	2.963878
H	-1.224841	1.187583	4.284625
O	-0.789909	-3.137680	1.557035
H	-0.285254	-2.385902	1.943116
H	-0.302360	-3.357598	0.756516
O	0.497192	-0.842057	2.182778
H	0.424941	-0.556784	1.244491
H	-0.044761	-0.215890	2.703876
O	2.873826	1.378638	-3.002270
H	3.637691	0.917339	-2.646215
H	2.250925	0.663545	-3.191760
O	-0.938531	3.346602	-0.493876
H	-0.036110	3.094221	-0.798208
H	-1.156939	4.178331	-0.917888
O	-0.076925	3.170544	2.266194
H	0.866831	3.006022	2.097335
H	0.857974	0.712107	-0.575168
H	-0.474531	3.343432	1.396980
H	-2.201454	-2.653296	1.237132

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	F2	1.405734
B1	F3	1.414995
B1	F4	1.413701
B1	O5	1.453734
O5	H47	0.980233
H6	O14	0.960024
H7	O16	0.982333
O8	H9	0.978347
O8	H12	0.971067
O10	H11	1.042090
O10	H49	1.023679
O10	H13	1.042668
O14	H15	0.966475
O16	H17	0.976019
O18	H20	0.959091
O18	H19	1.002262
O21	H23	0.978491
O21	H22	0.984885
O24	H26	0.969204
O24	H25	0.986044
O27	H29	0.963871
O27	H28	0.978824
O30	H31	1.002452
O30	H32	0.959208
O33	H34	0.984330
O33	H35	0.962756
O36	H38	0.978438
O36	H37	0.983353
O39	H40	0.960761
O39	H41	0.967094
O42	H44	0.958781
O42	H43	0.985230
O45	H46	0.972757
O45	H48	0.971346

Total SCF energy

	Value	Units
Total Energy	-1468.30491719	Eh
Nuclear Repulsion	2138.90906566	Eh
Electronic Energy	-3607.21398285	Eh
One Electron Energy	-6297.97653057	Eh
Two Electron Energy	2690.76254772	Eh
Potential Energy	-2927.54608160	Eh
Kinetic Energy	1459.24116441	Eh
Virial Ratio	2.00621128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89659	12.02009	1.12350
y	15.97143	-13.43824	2.53319
z	14.37249	-13.97602	0.39647
μ [Debye]			7.11544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30491719	Eh
Dispersion correction	-0.02423035	Eh
Final Single Point Energy	-1468.14700451	Eh
Nuclear Repulsion	2138.90906566	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF31_orca
B	1.246872	-1.130511	-1.283447
F	2.618257	-1.086319	-0.977770
F	1.089754	-0.850294	-2.661490
F	0.756077	-2.434621	-1.044768
O	0.495723	-0.192141	-0.465780
H	-1.072317	-2.306629	-3.609032
H	-2.842296	0.520027	0.862600
O	-2.097556	0.755452	-0.714242
H	-1.218785	0.326204	-0.688366
O	-3.120227	-2.253565	1.027395
H	-3.224008	-2.136621	-0.002899
H	-1.909379	1.702924	-0.813531
H	-3.164633	-1.290194	1.423754
O	-1.364971	-2.876373	-2.893915
H	-0.602102	-2.912560	-2.301636
O	-3.160060	0.145574	1.713358
H	-2.531795	0.459161	2.391266
O	2.602245	2.512025	1.532377
H	2.828077	1.552357	1.712836
H	3.333598	3.037305	1.862619
O	1.477372	2.366293	-0.916345
H	2.039716	2.151404	-1.695826
H	2.050768	2.527838	-0.140094
O	-3.317236	-1.756586	-1.419819
H	-2.659714	-2.203577	-2.003040
H	-3.112692	-0.810196	-1.463000
O	3.105501	-0.013574	1.908865
H	2.259231	-0.406178	2.205150
H	3.265609	-0.430860	1.054883
O	-1.112845	1.055351	3.341200
H	-0.744544	1.907931	2.963878
H	-1.224841	1.187583	4.284625
O	-0.789909	-3.137680	1.557035
H	-0.285254	-2.385902	1.943116
H	-0.302360	-3.357598	0.756516
O	0.497192	-0.842057	2.182778
H	0.424941	-0.556784	1.244491
H	-0.044761	-0.215890	2.703876
O	2.873826	1.378638	-3.002270
H	3.637691	0.917339	-2.646215
H	2.250925	0.663545	-3.191760
O	-0.938531	3.346602	-0.493876
H	-0.036110	3.094221	-0.798208
H	-1.156939	4.178331	-0.917888
O	-0.076925	3.170544	2.266194
H	0.866831	3.006022	2.097335
H	0.857974	0.712107	-0.575168
H	-0.474531	3.343432	1.396980
H	-2.201454	-2.653296	1.237132

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	F2	1.405734
B1	F3	1.414995
B1	F4	1.413701
B1	O5	1.453734
O5	H47	0.980233
H6	O14	0.960024
H7	O16	0.982333
O8	H9	0.978347
O8	H12	0.971067
O10	H11	1.042090
O10	H49	1.023679
O10	H13	1.042668
O14	H15	0.966475
O16	H17	0.976019
O18	H20	0.959091
O18	H19	1.002262
O21	H23	0.978491
O21	H22	0.984885
O24	H26	0.969204
O24	H25	0.986044
O27	H29	0.963871
O27	H28	0.978824
O30	H31	1.002452
O30	H32	0.959208
O33	H34	0.984330
O33	H35	0.962756
O36	H38	0.978438
O36	H37	0.983353
O39	H40	0.960761
O39	H41	0.967094
O42	H44	0.958781
O42	H43	0.985230
O45	H46	0.972757
O45	H48	0.971346

Total SCF energy

	Value	Units
Total Energy	-1468.30491164	Eh
Nuclear Repulsion	2138.90906566	Eh
Electronic Energy	-3607.21397730	Eh
One Electron Energy	-6297.97647527	Eh
Two Electron Energy	2690.76249798	Eh
Potential Energy	-2927.54573911	Eh
Kinetic Energy	1459.24082747	Eh
Virial Ratio	2.00621151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89659	12.02009	1.12350
y	15.97143	-13.43821	2.53322
z	14.37249	-13.97599	0.39650
μ [Debye]			7.11552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30491164	Eh
Dispersion correction	-0.02423035	Eh
Final Single Point Energy	-1468.14699896	Eh
Nuclear Repulsion	2138.90906566	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496669
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges