/9H2O/9Agua-BF3/acidity/gas CONF19

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.563450	-1.762052	-0.369246
F	-1.099101	-2.138949	-1.618162
F	-1.481961	-0.871849	0.249064
F	-0.409267	-2.895661	0.428337
O	0.701603	-1.056354	-0.539139
H	1.450100	-1.662762	-0.498060
H	-1.560105	-0.691841	-2.949931
H	1.587453	2.628729	-0.593683
H	0.096470	0.985857	-2.819337
O	-0.690514	3.218261	1.540999
H	0.205549	3.274769	1.156129
O	2.755051	-2.447238	1.212951
H	2.686625	-1.546612	1.557952
H	-1.234002	2.907421	0.800067
H	1.894649	-2.833004	1.394814
O	1.818456	2.917665	0.295880
H	2.020009	2.091549	0.772872
O	-1.692887	0.157252	-3.389748
H	-2.137251	0.695052	-2.725131
O	0.680116	1.240162	-2.088299
H	0.812626	0.403750	-1.603186
O	1.880820	0.384896	1.574564
H	1.398662	-0.016325	0.830245
H	1.170907	0.548347	2.232712
O	-1.766406	1.793034	-0.735526
H	-0.879816	1.774726	-1.139238
H	-1.825418	0.928826	-0.307883
O	-0.427188	0.902386	2.953047
H	-0.967512	0.300209	2.434231
H	-0.571528	1.786767	2.542298

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	F4	1.394626
B1	F3	1.420715
B1	F2	1.410236
B1	O5	1.458503
O5	H6	0.964192
H7	O18	0.965416
H8	O16	0.963415
H9	O20	0.969397
O10	H14	0.970042
O10	H11	0.976856
O12	H15	0.960303
O12	H13	0.966869
O16	H17	0.974994
O18	H19	0.963537
O20	H21	0.975950
O22	H23	0.973378
O22	H24	0.981759
O25	H26	0.974351
O25	H27	0.966031
O28	H30	0.985738
O28	H29	0.961112

Total SCF energy

	Value	Units
Total Energy	-1010.04854369	Eh
Nuclear Repulsion	1064.36096297	Eh
Electronic Energy	-2074.40950666	Eh
One Electron Energy	-3536.88705175	Eh
Two Electron Energy	1462.47754509	Eh
Potential Energy	-2014.04282905	Eh
Kinetic Energy	1003.99428536	Eh
Virial Ratio	2.00603017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.49637	-7.87720	-0.38083
y	18.08947	-18.57000	-0.48053
z	2.59597	-3.03569	-0.43972
μ [Debye]			1.91782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04854369	Eh
Dispersion correction	-0.01334941	Eh
Final Single Point Energy	-1009.95427393	Eh
Nuclear Repulsion	1064.36096297	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.567138	-1.763198	-0.369174
F	-1.101512	-2.139112	-1.618391
F	-1.485517	-0.873585	0.250588
F	-0.411789	-2.897606	0.427152
O	0.697885	-1.055230	-0.539640
H	1.448396	-1.660566	-0.502642
H	-1.554719	-0.691341	-2.947597
H	1.587582	2.629025	-0.594518
H	0.095629	0.989840	-2.816728
O	-0.689737	3.217206	1.541399
H	0.205561	3.274885	1.154912
O	2.755186	-2.445327	1.211148
H	2.684587	-1.541874	1.549850
H	-1.233806	2.907965	0.800188
H	1.899769	-2.835659	1.406887
O	1.817815	2.917150	0.295534
H	2.021738	2.090563	0.770926
O	-1.690926	0.155898	-3.390151
H	-2.133809	0.693968	-2.724840
O	0.683172	1.241027	-2.087413
H	0.810978	0.403470	-1.602441
O	1.879485	0.389170	1.572417
H	1.399028	-0.017973	0.830163
H	1.169521	0.544979	2.232288
O	-1.762936	1.795309	-0.730295
H	-0.880745	1.773719	-1.144200
H	-1.823724	0.927313	-0.309971
O	-0.427176	0.902163	2.954616
H	-0.967443	0.299182	2.436723
H	-0.572664	1.785658	2.542797

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	F4	1.394686
B1	F3	1.420893
B1	F2	1.409755
B1	O5	1.459644
O5	H6	0.964918
H7	O18	0.965516
H8	O16	0.963440
H9	O20	0.969640
O10	H14	0.970069
O10	H11	0.976861
O12	H15	0.960422
O12	H13	0.967435
O16	H17	0.975104
O18	H19	0.963485
O20	H21	0.976235
O22	H23	0.973419
O22	H24	0.981710
O25	H26	0.974702
O25	H27	0.966325
O28	H30	0.985558
O28	H29	0.961087

Total SCF energy

	Value	Units
Total Energy	-1010.04851953	Eh
Nuclear Repulsion	1064.32735457	Eh
Electronic Energy	-2074.37587410	Eh
One Electron Energy	-3536.82546720	Eh
Two Electron Energy	1462.44959310	Eh
Potential Energy	-2014.03835617	Eh
Kinetic Energy	1003.98983664	Eh
Virial Ratio	2.00603461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.52231	-7.90268	-0.38037
y	18.09025	-18.58717	-0.49692
z	2.59046	-3.03580	-0.44534
μ [Debye]			1.95229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04851953	Eh
Dispersion correction	-0.01335	Eh
Final Single Point Energy	-1009.95427209	Eh
Nuclear Repulsion	1064.32735457	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.572103	-1.764362	-0.369547
F	-1.105126	-2.139209	-1.619171
F	-1.490288	-0.874913	0.250908
F	-0.416415	-2.899186	0.425892
O	0.693192	-1.054535	-0.540126
H	1.444909	-1.659350	-0.507414
H	-1.550659	-0.691148	-2.945456
H	1.586675	2.629053	-0.594196
H	0.099769	0.989158	-2.818983
O	-0.690057	3.215656	1.540603
H	0.206051	3.272247	1.155599
O	2.756808	-2.441109	1.208742
H	2.684117	-1.536563	1.545022
H	-1.231948	2.903719	0.798725
H	1.906270	-2.836513	1.416193
O	1.819335	2.916822	0.295341
H	2.019304	2.089309	0.771242
O	-1.684640	0.156944	-3.387370
H	-2.133903	0.691767	-2.723747
O	0.683389	1.241851	-2.086966
H	0.809328	0.404321	-1.600705
O	1.878899	0.388158	1.569825
H	1.395492	-0.016001	0.827884
H	1.169649	0.549586	2.229148
O	-1.762221	1.793660	-0.733892
H	-0.875955	1.775053	-1.139126
H	-1.820211	0.928855	-0.306347
O	-0.427208	0.900693	2.955873
H	-0.968780	0.298814	2.438131
H	-0.570979	1.784244	2.543511

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	F4	1.394556
B1	F3	1.420967
B1	F2	1.409320
B1	O5	1.460795
O5	H6	0.965375
H7	O18	0.965660
H8	O16	0.963441
H9	O20	0.969698
O10	H14	0.970223
O10	H11	0.976955
O12	H15	0.960622
O12	H13	0.967766
O16	H17	0.975319
O18	H19	0.963467
O20	H21	0.976610
O22	H23	0.973398
O22	H24	0.981734
O25	H26	0.974694
O25	H27	0.966460
O28	H30	0.985584
O28	H29	0.961049

Total SCF energy

	Value	Units
Total Energy	-1010.04855475	Eh
Nuclear Repulsion	1064.41342042	Eh
Electronic Energy	-2074.46197516	Eh
One Electron Energy	-3537.00078770	Eh
Two Electron Energy	1462.53881253	Eh
Potential Energy	-2014.03383871	Eh
Kinetic Energy	1003.98528396	Eh
Virial Ratio	2.00603920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.56223	-7.94083	-0.37860
y	18.10007	-18.59857	-0.49850
z	2.60594	-3.03829	-0.43234
μ [Debye]			1.93371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04855475	Eh
Dispersion correction	-0.01335684	Eh
Final Single Point Energy	-1009.95426537	Eh
Nuclear Repulsion	1064.41342042	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.574721	-1.764496	-0.369580
F	-1.107965	-2.139725	-1.619142
F	-1.492400	-0.873930	0.249575
F	-0.420819	-2.898384	0.426757
O	0.691240	-1.055871	-0.539112
H	1.441160	-1.661796	-0.506011
H	-1.549590	-0.692194	-2.945719
H	1.587928	2.629471	-0.594983
H	0.100605	0.989255	-2.817723
O	-0.689617	3.214463	1.541282
H	0.206543	3.272313	1.156555
O	2.761978	-2.437574	1.211073
H	2.686970	-1.534148	1.548561
H	-1.231362	2.903241	0.798907
H	1.909220	-2.831723	1.408430
O	1.818919	2.916813	0.295146
H	2.018959	2.089087	0.770684
O	-1.682533	0.156035	-3.387713
H	-2.130958	0.692021	-2.724362
O	0.683790	1.241137	-2.085172
H	0.809457	0.403173	-1.599798
O	1.877592	0.386608	1.567101
H	1.391394	-0.014988	0.825480
H	1.170514	0.548444	2.228787
O	-1.760934	1.794251	-0.732509
H	-0.875443	1.775106	-1.139257
H	-1.820161	0.928782	-0.306949
O	-0.425853	0.899783	2.955349
H	-0.969398	0.298073	2.439354
H	-0.571826	1.783805	2.544564

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	F4	1.394109
B1	F3	1.420773
B1	F2	1.409451
B1	O5	1.460667
O5	H6	0.964687
H7	O18	0.965673
H8	O16	0.963458
H9	O20	0.969629
O10	H14	0.970292
O10	H11	0.976967
O12	H15	0.959948
O12	H13	0.967317
O16	H17	0.975337
O18	H19	0.963535
O20	H21	0.976506
O22	H23	0.973483
O22	H24	0.981824
O25	H26	0.974631
O25	H27	0.966253
O28	H30	0.985671
O28	H29	0.961118

Total SCF energy

	Value	Units
Total Energy	-1010.04859574	Eh
Nuclear Repulsion	1064.51963205	Eh
Electronic Energy	-2074.56822779	Eh
One Electron Energy	-3537.21176465	Eh
Two Electron Energy	1462.64353686	Eh
Potential Energy	-2014.04057710	Eh
Kinetic Energy	1003.99198137	Eh
Virial Ratio	2.00603253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.58238	-7.96665	-0.38428
y	18.10111	-18.59519	-0.49408
z	2.60130	-3.04062	-0.43933
μ [Debye]			1.94376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04859574	Eh
Dispersion correction	-0.01335956	Eh
Final Single Point Energy	-1009.9542645	Eh
Nuclear Repulsion	1064.51963205	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.579233	-1.764714	-0.369528
F	-1.111618	-2.140743	-1.619340
F	-1.496915	-0.873202	0.247976
F	-0.425920	-2.897783	0.427366
O	0.687245	-1.056762	-0.538381
H	1.436413	-1.663214	-0.506104
H	-1.547107	-0.693272	-2.945949
H	1.588543	2.631173	-0.595404
H	0.101998	0.988609	-2.816403
O	-0.689413	3.213304	1.541960
H	0.206768	3.271447	1.157368
O	2.766304	-2.432775	1.210243
H	2.690010	-1.528075	1.544058
H	-1.230819	2.901083	0.799666
H	1.914141	-2.827541	1.409597
O	1.819405	2.917033	0.295247
H	2.019371	2.088366	0.769127
O	-1.678849	0.155159	-3.387958
H	-2.127760	0.691600	-2.725284
O	0.685206	1.240640	-2.083945
H	0.809728	0.403058	-1.597823
O	1.875151	0.387019	1.565017
H	1.389547	-0.017468	0.824386
H	1.168517	0.545311	2.227997
O	-1.758961	1.794940	-0.731897
H	-0.873425	1.774908	-1.138508
H	-1.819904	0.929196	-0.307210
O	-0.426019	0.899319	2.957128
H	-0.969345	0.297382	2.441172
H	-0.570376	1.783041	2.544993

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	F4	1.393697
B1	F3	1.420650
B1	F2	1.409561
B1	O5	1.460710
O5	H6	0.964406
H7	O18	0.965693
H8	O16	0.963469
H9	O20	0.969611
O10	H14	0.970362
O10	H11	0.976950
O12	H15	0.960085
O12	H13	0.967334
O16	H17	0.975314
O18	H19	0.963549
O20	H21	0.976404
O22	H23	0.973630
O22	H24	0.981800
O25	H26	0.974632
O25	H27	0.966222
O28	H30	0.985728
O28	H29	0.961115

Total SCF energy

	Value	Units
Total Energy	-1010.04860652	Eh
Nuclear Repulsion	1064.55516723	Eh
Electronic Energy	-2074.60377375	Eh
One Electron Energy	-3537.27650009	Eh
Two Electron Energy	1462.67272633	Eh
Potential Energy	-2014.04185013	Eh
Kinetic Energy	1003.99324360	Eh
Virial Ratio	2.00603128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.62069	-8.00384	-0.38315
y	18.09682	-18.59618	-0.49935
z	2.60112	-3.04331	-0.44219
μ [Debye]			1.95518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04860652	Eh
Dispersion correction	-0.01336192	Eh
Final Single Point Energy	-1009.95425041	Eh
Nuclear Repulsion	1064.55516723	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.588540	-1.765651	-0.368881
F	-1.119146	-2.143020	-1.619267
F	-1.506209	-0.872340	0.245738
F	-0.436201	-2.897554	0.428835
O	0.678941	-1.058762	-0.536827
H	1.427403	-1.666253	-0.507891
H	-1.541109	-0.695210	-2.946279
H	1.589756	2.633335	-0.595728
H	0.104933	0.988379	-2.813571
O	-0.687827	3.209507	1.544088
H	0.207844	3.270146	1.158801
O	2.772307	-2.421293	1.202537
H	2.697073	-1.516406	1.536590
H	-1.229256	2.898452	0.801163
H	1.925135	-2.820238	1.417197
O	1.821475	2.917100	0.295366
H	2.018386	2.086776	0.767708
O	-1.671101	0.153224	-3.388894
H	-2.121136	0.690368	-2.727631
O	0.688824	1.239752	-2.081300
H	0.810106	0.402342	-1.594337
O	1.871593	0.384537	1.560468
H	1.383156	-0.019962	0.821466
H	1.166996	0.545886	2.224841
O	-1.754656	1.797233	-0.729136
H	-0.870447	1.774772	-1.138804
H	-1.819401	0.929389	-0.309063
O	-0.425176	0.896885	2.959410
H	-0.971059	0.295164	2.445962
H	-0.569980	1.780504	2.546982

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	F4	1.393112
B1	F3	1.420520
B1	F2	1.409757
B1	O5	1.460961
O5	H6	0.964406
H7	O18	0.965736
H8	O16	0.963465
H9	O20	0.969710
O10	H14	0.970483
O10	H11	0.976908
O12	H15	0.960696
O12	H13	0.967508
O16	H17	0.975356
O18	H19	0.963496
O20	H21	0.976267
O22	H23	0.973814
O22	H24	0.981775
O25	H26	0.974760
O25	H27	0.966337
O28	H30	0.985823
O28	H29	0.961085

Total SCF energy

	Value	Units
Total Energy	-1010.04863557	Eh
Nuclear Repulsion	1064.68028740	Eh
Electronic Energy	-2074.72892296	Eh
One Electron Energy	-3537.54061712	Eh
Two Electron Energy	1462.81169416	Eh
Potential Energy	-2014.04126746	Eh
Kinetic Energy	1003.99263189	Eh
Virial Ratio	2.00603192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.69374	-8.07838	-0.38463
y	18.10178	-18.60379	-0.50201
z	2.60461	-3.04130	-0.43669
μ [Debye]			1.95348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04863557	Eh
Dispersion correction	-0.0133661	Eh
Final Single Point Energy	-1009.95421677	Eh
Nuclear Repulsion	1064.6802874	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.591966	-1.766088	-0.368385
F	-1.122099	-2.144165	-1.618944
F	-1.509898	-0.871974	0.244874
F	-0.440876	-2.897638	0.430157
O	0.675600	-1.059266	-0.536211
H	1.424373	-1.666905	-0.507944
H	-1.539035	-0.695809	-2.946397
H	1.590566	2.633831	-0.595886
H	0.107619	0.987752	-2.814274
O	-0.687563	3.208015	1.544862
H	0.208487	3.269592	1.160712
O	2.776013	-2.418836	1.202081
H	2.699096	-1.511765	1.530730
H	-1.227724	2.896823	0.801000
H	1.929688	-2.817265	1.418587
O	1.821832	2.917433	0.295356
H	2.018733	2.086967	0.767391
O	-1.667314	0.153008	-3.388844
H	-2.120296	0.689312	-2.728988
O	0.689666	1.239479	-2.080557
H	0.810066	0.401871	-1.593607
O	1.870045	0.384833	1.558513
H	1.380353	-0.020046	0.820530
H	1.166940	0.543848	2.225131
O	-1.754392	1.797428	-0.730686
H	-0.868794	1.775647	-1.137303
H	-1.818944	0.930392	-0.308816
O	-0.424206	0.896327	2.959860
H	-0.971904	0.294412	2.448551
H	-0.571391	1.779858	2.548044

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	F4	1.393163
B1	F3	1.420607
B1	F2	1.409922
B1	O5	1.460988
O5	H6	0.964720
H7	O18	0.965767
H8	O16	0.963445
H9	O20	0.969786
O10	H14	0.970539
O10	H11	0.976867
O12	H15	0.960149
O12	H13	0.967835
O16	H17	0.975326
O18	H19	0.963444
O20	H21	0.976321
O22	H23	0.973830
O22	H24	0.981846
O25	H26	0.974728
O25	H27	0.966381
O28	H30	0.985841
O28	H29	0.961099

Total SCF energy

	Value	Units
Total Energy	-1010.04860258	Eh
Nuclear Repulsion	1064.64014841	Eh
Electronic Energy	-2074.68875099	Eh
One Electron Energy	-3537.46460892	Eh
Two Electron Energy	1462.77585793	Eh
Potential Energy	-2014.04091424	Eh
Kinetic Energy	1003.99231166	Eh
Virial Ratio	2.00603221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.72439	-8.10921	-0.38481
y	18.10481	-18.60449	-0.49968
z	2.60361	-3.03810	-0.43449
μ [Debye]			1.94666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04860258	Eh
Dispersion correction	-0.01336575	Eh
Final Single Point Energy	-1009.95420464	Eh
Nuclear Repulsion	1064.64014841	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.591630	-1.766049	-0.368037
F	-1.121833	-2.144624	-1.618516
F	-1.509557	-0.871495	0.244823
F	-0.441437	-2.897391	0.431365
O	0.675944	-1.059607	-0.535871
H	1.424733	-1.667180	-0.506234
H	-1.539085	-0.695944	-2.946555
H	1.590698	2.634087	-0.595399
H	0.107539	0.987552	-2.814611
O	-0.688291	3.208393	1.545075
H	0.208198	3.268762	1.161782
O	2.775625	-2.418363	1.199541
H	2.698581	-1.512397	1.530830
H	-1.227870	2.896273	0.801238
H	1.930468	-2.817816	1.417660
O	1.821962	2.917600	0.295882
H	2.019004	2.087103	0.767732
O	-1.668147	0.152350	-3.389742
H	-2.120267	0.689247	-2.729820
O	0.690225	1.239186	-2.081409
H	0.809719	0.401803	-1.593743
O	1.869969	0.384867	1.559459
H	1.380400	-0.018658	0.820723
H	1.166459	0.543380	2.225850
O	-1.755074	1.797685	-0.732032
H	-0.869240	1.775942	-1.137984
H	-1.819175	0.931093	-0.309249
O	-0.425098	0.896225	2.961031
H	-0.971750	0.295131	2.447711
H	-0.568396	1.779910	2.548034

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	F4	1.393390
B1	F3	1.420709
B1	F2	1.410011
B1	O5	1.460812
O5	H6	0.964732
H7	O18	0.965751
H8	O16	0.963454
H9	O20	0.969757
O10	H14	0.970494
O10	H11	0.976857
O12	H15	0.959911
O12	H13	0.967710
O16	H17	0.975291
O18	H19	0.963415
O20	H21	0.976375
O22	H23	0.973777
O22	H24	0.981901
O25	H26	0.974665
O25	H27	0.966352
O28	H30	0.985901
O28	H29	0.961062

Total SCF energy

	Value	Units
Total Energy	-1010.04856626	Eh
Nuclear Repulsion	1064.54337655	Eh
Electronic Energy	-2074.59194281	Eh
One Electron Energy	-3537.26411118	Eh
Two Electron Energy	1462.67216837	Eh
Potential Energy	-2014.04082483	Eh
Kinetic Energy	1003.99225857	Eh
Virial Ratio	2.00603223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.72799	-8.10587	-0.37788
y	18.10411	-18.60368	-0.49958
z	2.60257	-3.03309	-0.43052
μ [Debye]			1.93197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04856626	Eh
Dispersion correction	-0.01336393	Eh
Final Single Point Energy	-1009.95420642	Eh
Nuclear Repulsion	1064.54337655	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF19_orca
B	-0.591630	-1.766049	-0.368037
F	-1.121833	-2.144624	-1.618516
F	-1.509557	-0.871495	0.244823
F	-0.441437	-2.897391	0.431365
O	0.675944	-1.059607	-0.535871
H	1.424733	-1.667180	-0.506234
H	-1.539085	-0.695944	-2.946555
H	1.590698	2.634087	-0.595399
H	0.107539	0.987552	-2.814611
O	-0.688291	3.208393	1.545075
H	0.208198	3.268762	1.161782
O	2.775625	-2.418363	1.199541
H	2.698581	-1.512397	1.530830
H	-1.227870	2.896273	0.801238
H	1.930468	-2.817816	1.417660
O	1.821962	2.917600	0.295882
H	2.019004	2.087103	0.767732
O	-1.668147	0.152350	-3.389742
H	-2.120267	0.689247	-2.729820
O	0.690225	1.239186	-2.081409
H	0.809719	0.401803	-1.593743
O	1.869969	0.384867	1.559459
H	1.380400	-0.018658	0.820723
H	1.166459	0.543380	2.225850
O	-1.755074	1.797685	-0.732032
H	-0.869240	1.775942	-1.137984
H	-1.819175	0.931093	-0.309249
O	-0.425098	0.896225	2.961031
H	-0.971750	0.295131	2.447711
H	-0.568396	1.779910	2.548034

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	F4	1.393390
B1	F3	1.420709
B1	F2	1.410011
B1	O5	1.460812
O5	H6	0.964732
H7	O18	0.965751
H8	O16	0.963454
H9	O20	0.969757
O10	H14	0.970494
O10	H11	0.976857
O12	H15	0.959911
O12	H13	0.967710
O16	H17	0.975291
O18	H19	0.963415
O20	H21	0.976375
O22	H23	0.973777
O22	H24	0.981901
O25	H26	0.974665
O25	H27	0.966352
O28	H30	0.985901
O28	H29	0.961062

Total SCF energy

	Value	Units
Total Energy	-1010.04856282	Eh
Nuclear Repulsion	1064.54337655	Eh
Electronic Energy	-2074.59193937	Eh
One Electron Energy	-3537.26408644	Eh
Two Electron Energy	1462.67214707	Eh
Potential Energy	-2014.04061472	Eh
Kinetic Energy	1003.99205190	Eh
Virial Ratio	2.00603243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	7.72799	-8.10592	-0.37793
y	18.10411	-18.60367	-0.49956
z	2.60257	-3.03312	-0.43055
μ [Debye]			1.93205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04856282	Eh
Dispersion correction	-0.01336393	Eh
Final Single Point Energy	-1009.95420298	Eh
Nuclear Repulsion	1064.54337655	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497874
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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