/15H2O/14H2OBF3OH/gas CONF2

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.858400	0.140492	-0.933904
F	2.433289	1.399082	-1.104555
F	1.576636	-0.409259	-2.226877
F	2.783024	-0.728375	-0.313002
O	0.653110	0.283398	-0.147659
H	-2.851367	1.466957	1.974926
H	2.211608	0.587310	2.831364
O	-1.192655	2.112477	-0.894206
H	-0.694862	2.714776	-1.489415
O	0.529898	3.314616	-2.653621
H	0.347603	2.643794	-3.337796
H	-0.516015	1.451773	-0.622328
H	1.319748	2.986232	-2.210338
O	-3.379965	0.638938	2.174978
H	-4.125564	0.918517	2.707969
O	2.959840	-0.035481	2.850075
H	3.163107	-0.182709	1.921068
O	-1.187511	-0.949150	2.877139
H	-2.037725	-0.476377	2.838978
H	-1.115576	-1.378578	2.009711
O	0.483303	1.261702	2.426641
H	0.629110	1.051984	1.481939
H	-0.057513	0.504717	2.728005
O	1.562490	-2.311642	3.548767
H	0.670943	-1.970000	3.671848
H	2.120045	-1.518820	3.400110
O	-1.890587	2.720992	1.685176
H	-1.041279	2.454299	2.079987
H	-1.718202	2.677393	0.720245
O	-2.547842	0.172650	-2.347161
H	-2.131239	0.916456	-1.868719
H	-3.161572	-0.208802	-1.691613
O	1.527254	-3.355270	1.032067
H	1.577777	-3.078418	1.974825
H	2.150936	-2.785605	0.572370
O	-0.692682	-2.071258	0.278409
H	-0.865704	-2.209225	-0.682461
H	0.050252	-2.675854	0.523511
O	-0.964089	-2.066218	-2.403915
H	-0.065707	-1.760170	-2.564156
H	-1.520053	-1.258656	-2.473882
O	-0.007503	1.040454	-4.205937
H	-0.892985	0.763243	-3.950479
H	0.586607	0.498924	-3.670529
O	-3.792143	-1.011354	-0.095502
H	-3.735592	-0.374404	0.636147
H	0.185077	-0.566876	0.010994
H	-3.084324	-1.637497	0.083553

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394155
B1	O5	1.446142
B1	F3	1.432968
B1	F4	1.412579
O5	H47	0.983459
H6	O14	1.002523
H7	O16	0.973689
O8	H9	0.982261
O8	H12	0.984017
O10	H13	0.963431
O10	H11	0.975361
O14	H15	0.958208
O16	H17	0.962314
O18	H20	0.970574
O18	H19	0.973568
O21	H23	0.977920
O21	H22	0.978623
O24	H25	0.962665
O24	H26	0.980578
O27	H29	0.981178
O27	H28	0.973820
O30	H31	0.977605
O30	H32	0.975660
O33	H34	0.983866
O33	H35	0.961675
O36	H37	0.986024
O36	H38	0.988717
O39	H40	0.962514
O39	H41	0.982928
O42	H44	0.965859
O42	H43	0.962384
O45	H48	0.961833
O45	H46	0.971707

Total SCF energy

	Value	Units
Total Energy	-1467.79616016	Eh
Nuclear Repulsion	2112.39814360	Eh
Electronic Energy	-3580.19430376	Eh
One Electron Energy	-6265.13013569	Eh
Two Electron Energy	2684.93583193	Eh
Potential Energy	-2926.62702105	Eh
Kinetic Energy	1458.83086089	Eh
Virial Ratio	2.00614554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.04091	20.88874	-1.15217
y	-0.90885	1.19270	0.28385
z	11.68102	-10.93406	0.74697
μ [Debye]			3.56398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79616016	Eh
Dispersion correction	-0.0244345	Eh
Final Single Point Energy	-1467.64404824	Eh
Nuclear Repulsion	2112.3981436	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.863306	0.140052	-0.935707
F	2.434312	1.399992	-1.105721
F	1.584593	-0.410777	-2.228716
F	2.789330	-0.725959	-0.313650
O	0.654839	0.279521	-0.153108
H	-2.849999	1.469355	1.977262
H	2.207619	0.587164	2.830243
O	-1.192499	2.110326	-0.895272
H	-0.691260	2.714515	-1.485715
O	0.526779	3.314031	-2.650154
H	0.349937	2.645257	-3.338028
H	-0.516872	1.449292	-0.622003
H	1.319231	2.988946	-2.209742
O	-3.379888	0.640522	2.175420
H	-4.127095	0.919227	2.706410
O	2.956833	-0.034588	2.848665
H	3.160005	-0.180839	1.919276
O	-1.186619	-0.949244	2.874304
H	-2.036924	-0.477338	2.838637
H	-1.117326	-1.380396	2.007538
O	0.479384	1.262011	2.422941
H	0.632718	1.049429	1.479874
H	-0.056057	0.501360	2.724470
O	1.560599	-2.311260	3.548166
H	0.668698	-1.968378	3.666666
H	2.119077	-1.519719	3.398060
O	-1.892125	2.719033	1.683467
H	-1.042812	2.456639	2.079972
H	-1.717675	2.675191	0.719087
O	-2.549356	0.175368	-2.345909
H	-2.133361	0.919029	-1.866309
H	-3.159468	-0.210016	-1.689928
O	1.526560	-3.354246	1.032306
H	1.575244	-3.079668	1.976259
H	2.150418	-2.781848	0.575554
O	-0.690458	-2.071245	0.279121
H	-0.863026	-2.208348	-0.682665
H	0.054813	-2.674395	0.523239
O	-0.965816	-2.066727	-2.395824
H	-0.068555	-1.760610	-2.561014
H	-1.522959	-1.260122	-2.467264
O	-0.006606	1.041008	-4.205135
H	-0.892915	0.765481	-3.950862
H	0.585169	0.499115	-3.668262
O	-3.790834	-1.006784	-0.097501
H	-3.737350	-0.376059	0.640065
H	0.189540	-0.571575	0.008842
H	-3.091349	-1.640543	0.085389

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393701
B1	O5	1.446480
B1	F3	1.432817
B1	F4	1.412250
O5	H47	0.983410
H6	O14	1.003500
H7	O16	0.973774
O8	H9	0.982297
O8	H12	0.983928
O10	H13	0.963132
O10	H11	0.975552
O14	H15	0.958095
O16	H17	0.962513
O18	H20	0.970555
O18	H19	0.973132
O21	H23	0.977858
O21	H22	0.978814
O24	H25	0.962859
O24	H26	0.980289
O27	H29	0.981012
O27	H28	0.973344
O30	H31	0.977803
O30	H32	0.975227
O33	H34	0.984282
O33	H35	0.962009
O36	H37	0.986716
O36	H38	0.989349
O39	H40	0.962327
O39	H41	0.982916
O42	H44	0.965442
O42	H43	0.962348
O45	H48	0.961446
O45	H46	0.971946

Total SCF energy

	Value	Units
Total Energy	-1467.79626463	Eh
Nuclear Repulsion	2112.73112774	Eh
Electronic Energy	-3580.52739237	Eh
One Electron Energy	-6265.82727854	Eh
Two Electron Energy	2685.29988617	Eh
Potential Energy	-2926.63234456	Eh
Kinetic Energy	1458.83607993	Eh
Virial Ratio	2.00614201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.08052	20.93123	-1.14930
y	-0.91918	1.19734	0.27816
z	11.70427	-10.95163	0.75264
μ [Debye]			3.56279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79626463	Eh
Dispersion correction	-0.02444157	Eh
Final Single Point Energy	-1467.64409641	Eh
Nuclear Repulsion	2112.73112774	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.873067	0.139094	-0.939844
F	2.437362	1.401592	-1.108427
F	1.600463	-0.414689	-2.232735
F	2.801513	-0.721085	-0.314354
O	0.659947	0.272463	-0.162578
H	-2.847892	1.471274	1.975010
H	2.203495	0.587536	2.828356
O	-1.190878	2.107070	-0.894715
H	-0.688179	2.709956	-1.485862
O	0.523992	3.315416	-2.643153
H	0.348145	2.647921	-3.332962
H	-0.517086	1.442666	-0.625769
H	1.318739	2.990973	-2.207200
O	-3.379668	0.642287	2.177782
H	-4.129483	0.923284	2.703626
O	2.951945	-0.035248	2.844689
H	3.155040	-0.177495	1.914375
O	-1.184557	-0.952944	2.868608
H	-2.032779	-0.478000	2.838480
H	-1.119406	-1.381209	1.999945
O	0.478655	1.258164	2.416997
H	0.628049	1.050581	1.472174
H	-0.061783	0.499675	2.715039
O	1.554694	-2.310692	3.545802
H	0.662273	-1.965938	3.657383
H	2.114742	-1.520765	3.395598
O	-1.895150	2.714755	1.681825
H	-1.045905	2.454724	2.078669
H	-1.720253	2.669203	0.717667
O	-2.553496	0.178533	-2.340043
H	-2.135193	0.923552	-1.863445
H	-3.159143	-0.206574	-1.680329
O	1.526484	-3.351906	1.032307
H	1.572640	-3.080891	1.978126
H	2.151795	-2.776254	0.580665
O	-0.684510	-2.070840	0.282091
H	-0.859634	-2.206230	-0.681035
H	0.062628	-2.674455	0.523658
O	-0.968711	-2.066459	-2.379309
H	-0.072802	-1.761870	-2.553661
H	-1.526153	-1.260340	-2.453516
O	-0.004317	1.041813	-4.203245
H	-0.891864	0.770931	-3.948279
H	0.584242	0.499895	-3.663761
O	-3.794560	-1.003035	-0.095606
H	-3.732899	-0.371648	0.641265
H	0.198419	-0.579689	0.005497
H	-3.102220	-1.643914	0.086937

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393108
B1	O5	1.446924
B1	F3	1.432674
B1	F4	1.411792
O5	H47	0.983575
H6	O14	1.005545
H7	O16	0.973809
O8	H9	0.982666
O8	H12	0.983748
O10	H13	0.962778
O10	H11	0.975863
O14	H15	0.957963
O16	H17	0.962791
O18	H20	0.970686
O18	H19	0.972605
O21	H23	0.977859
O21	H22	0.978826
O24	H25	0.963183
O24	H26	0.979898
O27	H29	0.980951
O27	H28	0.972789
O30	H31	0.978354
O30	H32	0.974853
O33	H34	0.984963
O33	H35	0.962481
O36	H37	0.988236
O36	H38	0.990414
O39	H40	0.962199
O39	H41	0.982892
O42	H44	0.964945
O42	H43	0.962354
O45	H48	0.960928
O45	H46	0.972333

Total SCF energy

	Value	Units
Total Energy	-1467.79641119	Eh
Nuclear Repulsion	2113.28894697	Eh
Electronic Energy	-3581.08535816	Eh
One Electron Energy	-6266.95015389	Eh
Two Electron Energy	2685.86479572	Eh
Potential Energy	-2926.63610111	Eh
Kinetic Energy	1458.83968992	Eh
Virial Ratio	2.00613962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.17981	21.02104	-1.15877
y	-0.90835	1.20110	0.29275
z	11.71769	-10.98805	0.72964
μ [Debye]			3.55927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79641119	Eh
Dispersion correction	-0.02446426	Eh
Final Single Point Energy	-1467.64413527	Eh
Nuclear Repulsion	2113.28894697	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.876933	0.139209	-0.943294
F	2.438465	1.403059	-1.112192
F	1.607164	-0.417310	-2.235729
F	2.806617	-0.717454	-0.314926
O	0.663164	0.270410	-0.166924
H	-2.847316	1.473600	1.976330
H	2.198880	0.585746	2.824301
O	-1.189179	2.104441	-0.894552
H	-0.686385	2.708160	-1.485541
O	0.523439	3.316478	-2.639468
H	0.347941	2.649336	-3.329552
H	-0.515559	1.438836	-0.628245
H	1.318187	2.991666	-2.203291
O	-3.379412	0.643654	2.177302
H	-4.130943	0.923645	2.701290
O	2.949288	-0.034733	2.842210
H	3.153183	-0.177746	1.912253
O	-1.184220	-0.953022	2.863951
H	-2.034671	-0.481967	2.836429
H	-1.118422	-1.381152	1.994767
O	0.475250	1.257944	2.411730
H	0.630628	1.049873	1.468215
H	-0.060685	0.495475	2.708556
O	1.550031	-2.310470	3.543765
H	0.657249	-1.965702	3.652434
H	2.110059	-1.520326	3.393784
O	-1.897098	2.712866	1.678844
H	-1.047935	2.453305	2.076576
H	-1.721395	2.665914	0.714692
O	-2.555511	0.178499	-2.335455
H	-2.136250	0.924638	-1.861217
H	-3.162917	-0.202867	-1.674618
O	1.528450	-3.350816	1.032032
H	1.573054	-3.079431	1.978013
H	2.155285	-2.775632	0.582131
O	-0.680476	-2.069318	0.286112
H	-0.859084	-2.204807	-0.677175
H	0.065350	-2.675320	0.527384
O	-0.969319	-2.064438	-2.370654
H	-0.073391	-1.761495	-2.548546
H	-1.526140	-1.258025	-2.446782
O	-0.004271	1.043157	-4.199312
H	-0.891033	0.770517	-3.943599
H	0.586357	0.500024	-3.662922
O	-3.797526	-1.001118	-0.092812
H	-3.731693	-0.369177	0.643394
H	0.202957	-0.582112	0.004891
H	-3.107295	-1.644825	0.088170

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.393256
B1	O5	1.446789
B1	F3	1.432786
B1	F4	1.411747
O5	H47	0.983923
H6	O14	1.006144
H7	O16	0.973872
O8	H9	0.983131
O8	H12	0.983724
O10	H13	0.963004
O10	H11	0.975753
O14	H15	0.957996
O16	H17	0.962728
O18	H20	0.971136
O18	H19	0.972583
O21	H23	0.978106
O21	H22	0.978599
O24	H25	0.963189
O24	H26	0.980027
O27	H29	0.981155
O27	H28	0.972954
O30	H31	0.978471
O30	H32	0.975237
O33	H34	0.985149
O33	H35	0.962377
O36	H37	0.989030
O36	H38	0.990811
O39	H40	0.962345
O39	H41	0.982928
O42	H44	0.965168
O42	H43	0.962325
O45	H48	0.961006
O45	H46	0.972462

Total SCF energy

	Value	Units
Total Energy	-1467.79662102	Eh
Nuclear Repulsion	2113.92346632	Eh
Electronic Energy	-3581.72008734	Eh
One Electron Energy	-6268.23195970	Eh
Two Electron Energy	2686.51187236	Eh
Potential Energy	-2926.63427628	Eh
Kinetic Energy	1458.83765526	Eh
Virial Ratio	2.00614117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.21516	21.05795	-1.15721
y	-0.92465	1.20510	0.28044
z	11.73840	-11.01795	0.72045
μ [Debye]			3.53741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79662102	Eh
Dispersion correction	-0.02448478	Eh
Final Single Point Energy	-1467.64415358	Eh
Nuclear Repulsion	2113.92346632	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.882218	0.140020	-0.949853
F	2.439450	1.406258	-1.121937
F	1.616425	-0.421718	-2.241074
F	2.814621	-0.710425	-0.316550
O	0.668801	0.268599	-0.173954
H	-2.846730	1.475358	1.974399
H	2.193398	0.584427	2.814973
O	-1.185923	2.098720	-0.895451
H	-0.681564	2.707129	-1.481590
O	0.523117	3.317801	-2.633164
H	0.350266	2.651069	-3.323867
H	-0.511405	1.434078	-0.628287
H	1.317368	2.993645	-2.194269
O	-3.378619	0.644689	2.176391
H	-4.133202	0.925116	2.695966
O	2.943613	-0.036243	2.836927
H	3.151389	-0.180253	1.908165
O	-1.182547	-0.955448	2.853491
H	-2.035073	-0.487241	2.831365
H	-1.115806	-1.379871	1.981355
O	0.472769	1.255054	2.402346
H	0.629598	1.051177	1.458661
H	-0.066500	0.492457	2.694802
O	1.538749	-2.310054	3.539461
H	0.645218	-1.965698	3.643107
H	2.098948	-1.519273	3.391279
O	-1.899170	2.708967	1.672364
H	-1.050146	2.447439	2.070860
H	-1.722261	2.659432	0.707932
O	-2.558665	0.177711	-2.327766
H	-2.139210	0.923366	-1.853162
H	-3.168806	-0.202465	-1.667268
O	1.535695	-3.351958	1.032630
H	1.576166	-3.076569	1.977801
H	2.163527	-2.778079	0.583292
O	-0.672546	-2.066836	0.296198
H	-0.859106	-2.199393	-0.666906
H	0.073923	-2.674456	0.532668
O	-0.970332	-2.058508	-2.357031
H	-0.074161	-1.756737	-2.536853
H	-1.527871	-1.252228	-2.433981
O	-0.005027	1.045345	-4.189766
H	-0.888882	0.766476	-3.930833
H	0.593093	0.500326	-3.662394
O	-3.803817	-0.994874	-0.085918
H	-3.734618	-0.366663	0.653426
H	0.210524	-0.584538	0.003773
H	-3.117070	-1.643941	0.091010

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394087
B1	O5	1.446006
B1	F3	1.432985
B1	F4	1.411986
O5	H47	0.984605
H6	O14	1.006835
H7	O16	0.973928
O8	H9	0.983920
O8	H12	0.983921
O10	H13	0.963608
O10	H11	0.975438
O14	H15	0.958120
O16	H17	0.962553
O18	H20	0.972219
O18	H19	0.972886
O21	H23	0.978721
O21	H22	0.978112
O24	H25	0.963183
O24	H26	0.980365
O27	H29	0.981774
O27	H28	0.973672
O30	H31	0.978362
O30	H32	0.976250
O33	H34	0.985305
O33	H35	0.961985
O36	H37	0.989922
O36	H38	0.991129
O39	H40	0.962561
O39	H41	0.983290
O42	H44	0.965875
O42	H43	0.962296
O45	H48	0.961360
O45	H46	0.972660

Total SCF energy

	Value	Units
Total Energy	-1467.79714787	Eh
Nuclear Repulsion	2115.38188319	Eh
Electronic Energy	-3583.17903106	Eh
One Electron Energy	-6271.15645556	Eh
Two Electron Energy	2687.97742449	Eh
Potential Energy	-2926.62915844	Eh
Kinetic Energy	1458.83201057	Eh
Virial Ratio	2.00614542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.27215	21.10708	-1.16506
y	-0.94374	1.21753	0.27379
z	11.78673	-11.07762	0.70911
μ [Debye]			3.53590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79714787	Eh
Dispersion correction	-0.02453277	Eh
Final Single Point Energy	-1467.64416673	Eh
Nuclear Repulsion	2115.38188319	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.882375	0.140892	-0.950188
F	2.439436	1.407236	-1.124436
F	1.616083	-0.421641	-2.240818
F	2.815265	-0.709177	-0.316950
O	0.669375	0.270116	-0.174294
H	-2.847571	1.473090	1.970762
H	2.192142	0.583845	2.813486
O	-1.185400	2.098614	-0.894523
H	-0.684366	2.705850	-1.484470
O	0.524551	3.318208	-2.631569
H	0.348917	2.650779	-3.321018
H	-0.509729	1.433648	-0.630477
H	1.318634	2.993102	-2.193276
O	-3.379933	0.643560	2.175842
H	-4.133450	0.926124	2.695688
O	2.942246	-0.036996	2.836223
H	3.150818	-0.181804	1.907745
O	-1.181927	-0.954929	2.850287
H	-2.034603	-0.487147	2.828471
H	-1.115128	-1.380063	1.978226
O	0.471378	1.255535	2.400607
H	0.630722	1.050774	1.457434
H	-0.066295	0.491764	2.693291
O	1.536450	-2.309838	3.538434
H	0.642418	-1.966020	3.640374
H	2.096542	-1.518968	3.390660
O	-1.898769	2.707869	1.671287
H	-1.049309	2.446934	2.069407
H	-1.721519	2.658892	0.706782
O	-2.559481	0.176394	-2.325705
H	-2.138724	0.921948	-1.851949
H	-3.169931	-0.202510	-1.664923
O	1.538652	-3.353653	1.032866
H	1.577187	-3.077819	1.978086
H	2.166846	-2.780134	0.583533
O	-0.670456	-2.066029	0.298255
H	-0.857403	-2.199093	-0.664147
H	0.076337	-2.673040	0.534334
O	-0.971253	-2.056370	-2.355918
H	-0.075096	-1.754033	-2.534543
H	-1.529691	-1.250377	-2.432154
O	-0.003937	1.044645	-4.188616
H	-0.887333	0.766767	-3.926921
H	0.595220	0.500681	-3.661613
O	-3.806591	-0.994558	-0.083100
H	-3.735887	-0.365395	0.655463
H	0.211701	-0.583066	0.003761
H	-3.119688	-1.643418	0.093074

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394384
B1	O5	1.445711
B1	F3	1.432857
B1	F4	1.412052
O5	H47	0.984423
H6	O14	1.006771
H7	O16	0.973969
O8	H9	0.983772
O8	H12	0.984089
O10	H13	0.963516
O10	H11	0.975525
O14	H15	0.958055
O16	H17	0.962571
O18	H20	0.972467
O18	H19	0.972806
O21	H23	0.978827
O21	H22	0.978209
O24	H25	0.963273
O24	H26	0.980314
O27	H29	0.981879
O27	H28	0.973740
O30	H31	0.978433
O30	H32	0.976141
O33	H34	0.985398
O33	H35	0.962004
O36	H37	0.989380
O36	H38	0.990906
O39	H40	0.962503
O39	H41	0.983509
O42	H44	0.965722
O42	H43	0.962335
O45	H48	0.961193
O45	H46	0.972790

Total SCF energy

	Value	Units
Total Energy	-1467.79728832	Eh
Nuclear Repulsion	2115.68801460	Eh
Electronic Energy	-3583.48530292	Eh
One Electron Energy	-6271.75158859	Eh
Two Electron Energy	2688.26628566	Eh
Potential Energy	-2926.63098339	Eh
Kinetic Energy	1458.83369507	Eh
Virial Ratio	2.00614436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.27105	21.10854	-1.16251
y	-0.95227	1.22412	0.27185
z	11.78924	-11.08158	0.70766
μ [Debye]			3.52763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79728832	Eh
Dispersion correction	-0.02454403	Eh
Final Single Point Energy	-1467.64417858	Eh
Nuclear Repulsion	2115.6880146	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.882562	0.142699	-0.949041
F	2.441005	1.408262	-1.124903
F	1.614268	-0.419518	-2.239030
F	2.814731	-0.708721	-0.316925
O	0.669748	0.273990	-0.173411
H	-2.848356	1.470898	1.970958
H	2.192602	0.583101	2.815471
O	-1.186030	2.098865	-0.895871
H	-0.685373	2.706657	-1.484741
O	0.524983	3.318472	-2.632792
H	0.350595	2.650018	-3.321858
H	-0.509299	1.435425	-0.630040
H	1.318955	2.994796	-2.194052
O	-3.382951	0.642499	2.172832
H	-4.133448	0.925251	2.696716
O	2.941522	-0.039182	2.836450
H	3.149422	-0.183451	1.907638
O	-1.181565	-0.953112	2.847227
H	-2.033704	-0.485037	2.824357
H	-1.114520	-1.379714	1.975882
O	0.472460	1.256337	2.401110
H	0.628943	1.052593	1.456922
H	-0.066263	0.493544	2.694145
O	1.534665	-2.309932	3.537646
H	0.640171	-1.966247	3.637392
H	2.095176	-1.519629	3.390003
O	-1.896986	2.707337	1.669771
H	-1.047697	2.445840	2.067423
H	-1.719936	2.657707	0.705332
O	-2.560643	0.173395	-2.323342
H	-2.138790	0.920166	-1.852249
H	-3.171772	-0.202003	-1.662148
O	1.541853	-3.356346	1.033187
H	1.579615	-3.081879	1.978944
H	2.171749	-2.784276	0.583968
O	-0.666761	-2.064857	0.298938
H	-0.856066	-2.200505	-0.661550
H	0.079162	-2.672662	0.533865
O	-0.972921	-2.054921	-2.356135
H	-0.077533	-1.751257	-2.535747
H	-1.533075	-1.249676	-2.431718
O	-0.001753	1.043190	-4.188391
H	-0.885326	0.766641	-3.925992
H	0.596256	0.500238	-3.660015
O	-3.810125	-0.995793	-0.080785
H	-3.738531	-0.364322	0.656113
H	0.212967	-0.579134	0.003863
H	-3.124151	-1.644554	0.097341

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394430
B1	O5	1.445599
B1	F3	1.432530
B1	F4	1.411887
O5	H47	0.983817
H6	O14	1.006375
H7	O16	0.973939
O8	H9	0.983278
O8	H12	0.984268
O10	H13	0.963146
O10	H11	0.975732
O14	H15	0.957940
O16	H17	0.962667
O18	H20	0.972485
O18	H19	0.972501
O21	H23	0.978747
O21	H22	0.978514
O24	H25	0.963425
O24	H26	0.980076
O27	H29	0.981811
O27	H28	0.973550
O30	H31	0.978548
O30	H32	0.975490
O33	H34	0.985502
O33	H35	0.962201
O36	H37	0.988319
O36	H38	0.990464
O39	H40	0.962389
O39	H41	0.983822
O42	H44	0.965191
O42	H43	0.962307
O45	H48	0.960823
O45	H46	0.973088

Total SCF energy

	Value	Units
Total Energy	-1467.79730573	Eh
Nuclear Repulsion	2115.73168733	Eh
Electronic Energy	-3583.52899307	Eh
One Electron Energy	-6271.83795409	Eh
Two Electron Energy	2688.30896102	Eh
Potential Energy	-2926.63961474	Eh
Kinetic Energy	1458.84230900	Eh
Virial Ratio	2.00613843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.27022	21.10627	-1.16394
y	-0.96269	1.23617	0.27349
z	11.78949	-11.07435	0.71514
μ [Debye]			3.54122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79730573	Eh
Dispersion correction	-0.02454284	Eh
Final Single Point Energy	-1467.64418221	Eh
Nuclear Repulsion	2115.73168733	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.884613	0.144285	-0.949257
F	2.442971	1.409821	-1.124278
F	1.616632	-0.418022	-2.239211
F	2.816448	-0.706894	-0.316790
O	0.671265	0.275333	-0.173890
H	-2.849533	1.470606	1.966888
H	2.191975	0.582745	2.815558
O	-1.185779	2.098662	-0.896673
H	-0.685262	2.706782	-1.485298
O	0.524805	3.319396	-2.633483
H	0.351782	2.650483	-3.322460
H	-0.508884	1.434902	-0.631978
H	1.318905	2.996575	-2.194404
O	-3.383525	0.642814	2.172570
H	-4.133294	0.926990	2.696874
O	2.940120	-0.040432	2.836354
H	3.147955	-0.184346	1.907453
O	-1.181392	-0.952901	2.845240
H	-2.034121	-0.486077	2.822790
H	-1.113173	-1.378316	1.973359
O	0.472219	1.257143	2.400896
H	0.631216	1.053015	1.457076
H	-0.066434	0.493880	2.692756
O	1.532600	-2.310608	3.537305
H	0.637944	-1.966564	3.634352
H	2.093555	-1.520730	3.389091
O	-1.897076	2.706678	1.669159
H	-1.047848	2.445412	2.066926
H	-1.720105	2.656846	0.704696
O	-2.562444	0.173309	-2.321225
H	-2.140609	0.919692	-1.849530
H	-3.172241	-0.204023	-1.660013
O	1.544264	-3.358674	1.033520
H	1.580481	-3.083334	1.979102
H	2.174410	-2.786579	0.584749
O	-0.663263	-2.064673	0.300318
H	-0.855486	-2.198865	-0.659968
H	0.083629	-2.672631	0.532149
O	-0.975380	-2.055011	-2.354308
H	-0.080382	-1.751277	-2.535407
H	-1.535630	-1.249478	-2.427968
O	-0.000035	1.043003	-4.187717
H	-0.883859	0.766394	-3.926470
H	0.597172	0.499993	-3.658384
O	-3.813637	-0.994912	-0.079350
H	-3.741567	-0.364799	0.658855
H	0.215733	-0.578394	0.003747
H	-3.129889	-1.646021	0.099034

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394266
B1	O5	1.445884
B1	F3	1.432475
B1	F4	1.411679
O5	H47	0.983826
H6	O14	1.006326
H7	O16	0.973911
O8	H9	0.983263
O8	H12	0.984290
O10	H13	0.963119
O10	H11	0.975741
O14	H15	0.958021
O16	H17	0.962686
O18	H20	0.972527
O18	H19	0.972407
O21	H23	0.978724
O21	H22	0.978644
O24	H25	0.963428
O24	H26	0.980074
O27	H29	0.981830
O27	H28	0.973482
O30	H31	0.978534
O30	H32	0.975414
O33	H34	0.985520
O33	H35	0.962171
O36	H37	0.988487
O36	H38	0.990559
O39	H40	0.962327
O39	H41	0.983966
O42	H44	0.965251
O42	H43	0.962241
O45	H48	0.960872
O45	H46	0.973233

Total SCF energy

	Value	Units
Total Energy	-1467.79726249	Eh
Nuclear Repulsion	2115.55594987	Eh
Electronic Energy	-3583.35321236	Eh
One Electron Energy	-6271.48192567	Eh
Two Electron Energy	2688.12871332	Eh
Potential Energy	-2926.64077125	Eh
Kinetic Energy	1458.84350876	Eh
Virial Ratio	2.00613757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.28863	21.12293	-1.16570
y	-0.98018	1.25097	0.27079
z	11.78366	-11.07470	0.70896
μ [Debye]			3.53556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79726249	Eh
Dispersion correction	-0.02453912	Eh
Final Single Point Energy	-1467.64418338	Eh
Nuclear Repulsion	2115.55594987	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF2_orca
B	1.884613	0.144285	-0.949257
F	2.442971	1.409821	-1.124278
F	1.616632	-0.418022	-2.239211
F	2.816448	-0.706894	-0.316790
O	0.671265	0.275333	-0.173890
H	-2.849533	1.470606	1.966888
H	2.191975	0.582745	2.815558
O	-1.185779	2.098662	-0.896673
H	-0.685262	2.706782	-1.485298
O	0.524805	3.319396	-2.633483
H	0.351782	2.650483	-3.322460
H	-0.508884	1.434902	-0.631978
H	1.318905	2.996575	-2.194404
O	-3.383525	0.642814	2.172570
H	-4.133294	0.926990	2.696874
O	2.940120	-0.040432	2.836354
H	3.147955	-0.184346	1.907453
O	-1.181392	-0.952901	2.845240
H	-2.034121	-0.486077	2.822790
H	-1.113173	-1.378316	1.973359
O	0.472219	1.257143	2.400896
H	0.631216	1.053015	1.457076
H	-0.066434	0.493880	2.692756
O	1.532600	-2.310608	3.537305
H	0.637944	-1.966564	3.634352
H	2.093555	-1.520730	3.389091
O	-1.897076	2.706678	1.669159
H	-1.047848	2.445412	2.066926
H	-1.720105	2.656846	0.704696
O	-2.562444	0.173309	-2.321225
H	-2.140609	0.919692	-1.849530
H	-3.172241	-0.204023	-1.660013
O	1.544264	-3.358674	1.033520
H	1.580481	-3.083334	1.979102
H	2.174410	-2.786579	0.584749
O	-0.663263	-2.064673	0.300318
H	-0.855486	-2.198865	-0.659968
H	0.083629	-2.672631	0.532149
O	-0.975380	-2.055011	-2.354308
H	-0.080382	-1.751277	-2.535407
H	-1.535630	-1.249478	-2.427968
O	-0.000035	1.043003	-4.187717
H	-0.883859	0.766394	-3.926470
H	0.597172	0.499993	-3.658384
O	-3.813637	-0.994912	-0.079350
H	-3.741567	-0.364799	0.658855
H	0.215733	-0.578394	0.003747
H	-3.129889	-1.646021	0.099034

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394266
B1	O5	1.445884
B1	F3	1.432475
B1	F4	1.411679
O5	H47	0.983826
H6	O14	1.006326
H7	O16	0.973911
O8	H9	0.983263
O8	H12	0.984290
O10	H13	0.963119
O10	H11	0.975741
O14	H15	0.958021
O16	H17	0.962686
O18	H20	0.972527
O18	H19	0.972407
O21	H23	0.978724
O21	H22	0.978644
O24	H25	0.963428
O24	H26	0.980074
O27	H29	0.981830
O27	H28	0.973482
O30	H31	0.978534
O30	H32	0.975414
O33	H34	0.985520
O33	H35	0.962171
O36	H37	0.988487
O36	H38	0.990559
O39	H40	0.962327
O39	H41	0.983966
O42	H44	0.965251
O42	H43	0.962241
O45	H48	0.960872
O45	H46	0.973233

Total SCF energy

	Value	Units
Total Energy	-1467.79725048	Eh
Nuclear Repulsion	2115.55594987	Eh
Electronic Energy	-3583.35320035	Eh
One Electron Energy	-6271.48149942	Eh
Two Electron Energy	2688.12829907	Eh
Potential Energy	-2926.64003031	Eh
Kinetic Energy	1458.84277983	Eh
Virial Ratio	2.00613806

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.28863	21.12291	-1.16572
y	-0.98018	1.25102	0.27084
z	11.78366	-11.07467	0.70899
μ [Debye]			3.53568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79725048	Eh
Dispersion correction	-0.02453912	Eh
Final Single Point Energy	-1467.64417137	Eh
Nuclear Repulsion	2115.55594987	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496625
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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

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