/9H2O/9Agua-BF3/acidity/gas CONF47

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.266659	-1.266843	0.002508
F	-0.960518	-1.354972	1.388893
F	-1.797348	-2.489751	-0.399065
F	-2.231378	-0.242767	-0.171010
O	-0.095550	-0.904797	-0.778713
H	0.583052	-1.612157	-0.769141
H	1.125639	1.864992	-1.103477
H	1.006584	1.981369	0.974250
H	2.545466	-0.556118	1.815922
O	-1.726224	2.631473	0.125366
H	-1.062384	2.647521	0.830222
O	-1.015966	0.269365	-3.116027
H	-0.592438	-0.257196	-2.408948
H	-1.978325	1.700951	0.062997
H	-1.931968	0.286584	-2.828623
O	0.643361	2.377690	1.819620
H	1.183950	3.148228	1.999421
O	1.469649	1.276939	-0.388200
H	0.892633	0.480966	-0.462259
O	3.178401	-0.704516	1.081348
H	2.982859	0.016643	0.470725
O	1.911776	-2.711515	-0.275809
H	2.454018	-2.055005	0.217848
H	1.416736	-3.182940	0.397592
O	-0.003566	2.721051	-2.136330
H	-0.665053	2.843735	-1.429830
H	-0.339247	1.953460	-2.636354
O	1.170651	-0.201413	2.909135
H	0.980076	0.736638	2.747963
H	0.433511	-0.660162	2.482226

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	1.417576
B1	F2	1.422516
B1	F3	1.392263
B1	O5	1.453575
O5	H6	0.980281
H7	O18	0.987811
H8	O16	1.001824
H9	O20	0.980932
O10	H11	0.968382
O10	H14	0.966083
O12	H15	0.960186
O12	H13	0.978061
O16	H17	0.958276
O18	H19	0.985903
O20	H21	0.964970
O22	H23	0.984240
O22	H24	0.959570
O25	H26	0.975581
O25	H27	0.975654
O28	H29	0.970688
O28	H30	0.967511

Total SCF energy

	Value	Units
Total Energy	-1010.05338702	Eh
Nuclear Repulsion	1079.13725923	Eh
Electronic Energy	-2089.19064625	Eh
One Electron Energy	-3567.81855338	Eh
Two Electron Energy	1478.62790713	Eh
Potential Energy	-2014.05576676	Eh
Kinetic Energy	1004.00237974	Eh
Virial Ratio	2.00602689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.73358	-14.48882	0.24476
y	13.89732	-13.15601	0.74131
z	-0.64145	1.35116	0.70971
μ [Debye]			2.68173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05338702	Eh
Dispersion correction	-0.01355236	Eh
Final Single Point Energy	-1009.95541195	Eh
Nuclear Repulsion	1079.13725923	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.264115	-1.265948	0.000804
F	-0.958434	-1.356004	1.387442
F	-1.795490	-2.487577	-0.402489
F	-2.228515	-0.241640	-0.171164
O	-0.092078	-0.904707	-0.780431
H	0.584099	-1.614754	-0.769560
H	1.127045	1.866011	-1.103026
H	1.008248	1.980404	0.971944
H	2.541613	-0.555286	1.816190
O	-1.729798	2.632862	0.128156
H	-1.064250	2.649302	0.831240
O	-1.019104	0.269648	-3.116081
H	-0.592083	-0.255469	-2.409957
H	-1.979966	1.701935	0.064750
H	-1.934083	0.286582	-2.826405
O	0.644272	2.379046	1.816060
H	1.188036	3.146803	1.997529
O	1.472624	1.276306	-0.390061
H	0.895801	0.479914	-0.464914
O	3.175561	-0.703374	1.081928
H	2.981681	0.018567	0.471409
O	1.912620	-2.715376	-0.273113
H	2.453112	-2.056602	0.219597
H	1.418003	-3.185223	0.401529
O	-0.004894	2.720814	-2.134933
H	-0.665075	2.843687	-1.427450
H	-0.341928	1.953027	-2.633727
O	1.168100	-0.200691	2.910728
H	0.976518	0.736443	2.745908
H	0.434164	-0.661272	2.480341

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	1.417338
B1	F2	1.422785
B1	F3	1.391899
B1	O5	1.454130
O5	H6	0.980561
H7	O18	0.987672
H8	O16	1.001961
H9	O20	0.981306
O10	H11	0.968272
O10	H14	0.966038
O12	H15	0.959888
O12	H13	0.978113
O16	H17	0.958155
O18	H19	0.986189
O20	H21	0.965154
O22	H23	0.984316
O22	H24	0.959450
O25	H26	0.975433
O25	H27	0.975646
O28	H29	0.970613
O28	H30	0.967486

Total SCF energy

	Value	Units
Total Energy	-1010.05341900	Eh
Nuclear Repulsion	1079.15985661	Eh
Electronic Energy	-2089.21327561	Eh
One Electron Energy	-3567.85196594	Eh
Two Electron Energy	1478.63869033	Eh
Potential Energy	-2014.05502464	Eh
Kinetic Energy	1004.00160564	Eh
Virial Ratio	2.00602769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.71758	-14.47154	0.24604
y	13.88839	-13.15089	0.73749
z	-0.62657	1.33536	0.70879
μ [Debye]			2.67411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.053419	Eh
Dispersion correction	-0.01355343	Eh
Final Single Point Energy	-1009.95543756	Eh
Nuclear Repulsion	1079.15985661	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.252700	-1.263825	-0.007494
F	-0.947458	-1.362026	1.379590
F	-1.786427	-2.480441	-0.418363
F	-2.214522	-0.237246	-0.173033
O	-0.076890	-0.903868	-0.787463
H	0.590429	-1.623209	-0.772752
H	1.135213	1.863672	-1.108789
H	1.010542	1.983356	0.957296
H	2.530574	-0.548425	1.819499
O	-1.740977	2.638461	0.139808
H	-1.071244	2.657146	0.838484
O	-1.030289	0.276224	-3.112149
H	-0.595455	-0.256278	-2.416522
H	-1.987881	1.706803	0.076516
H	-1.943628	0.286634	-2.819143
O	0.649822	2.381548	1.803268
H	1.202871	3.140883	1.991221
O	1.483412	1.274225	-0.397668
H	0.911631	0.473344	-0.475451
O	3.164889	-0.701016	1.085388
H	2.977487	0.021428	0.472755
O	1.914414	-2.730893	-0.260329
H	2.450813	-2.064700	0.227223
H	1.421927	-3.194295	0.420107
O	-0.010637	2.721485	-2.125601
H	-0.671933	2.846488	-1.420315
H	-0.351657	1.955966	-2.625300
O	1.158222	-0.199153	2.911281
H	0.963643	0.736506	2.742404
H	0.427281	-0.661487	2.477750

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	1.416464
B1	F2	1.423664
B1	F3	1.390623
B1	O5	1.456176
O5	H6	0.981317
H7	O18	0.987109
H8	O16	1.002170
H9	O20	0.982119
O10	H11	0.968008
O10	H14	0.965895
O12	H15	0.959244
O12	H13	0.978027
O16	H17	0.958008
O18	H19	0.987114
O20	H21	0.965590
O22	H23	0.984502
O22	H24	0.959311
O25	H26	0.974867
O25	H27	0.975712
O28	H29	0.970483
O28	H30	0.967459

Total SCF energy

	Value	Units
Total Energy	-1010.05352930	Eh
Nuclear Repulsion	1079.55290891	Eh
Electronic Energy	-2089.60643821	Eh
One Electron Energy	-3568.65999653	Eh
Two Electron Energy	1479.05355832	Eh
Potential Energy	-2014.05498236	Eh
Kinetic Energy	1004.00145306	Eh
Virial Ratio	2.00602796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.62167	-14.39075	0.23092
y	13.86351	-13.13989	0.72362
z	-0.56003	1.25812	0.69809
μ [Debye]			2.62221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0535293	Eh
Dispersion correction	-0.01355381	Eh
Final Single Point Energy	-1009.95545952	Eh
Nuclear Repulsion	1079.55290891	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.251595	-1.265330	-0.008456
F	-0.946038	-1.364044	1.378364
F	-1.785710	-2.481851	-0.419686
F	-2.212648	-0.237935	-0.173943
O	-0.075880	-0.904840	-0.787879
H	0.592222	-1.622885	-0.773190
H	1.132127	1.865978	-1.108808
H	1.013383	1.978454	0.959770
H	2.529526	-0.550645	1.819942
O	-1.741485	2.639513	0.141106
H	-1.069854	2.658428	0.838074
O	-1.031201	0.275647	-3.113138
H	-0.594383	-0.253487	-2.416484
H	-1.986941	1.707489	0.077479
H	-1.943728	0.287274	-2.816683
O	0.649355	2.382053	1.801785
H	1.204220	3.140357	1.988973
O	1.482184	1.274997	-0.399754
H	0.909086	0.475165	-0.476763
O	3.165971	-0.701708	1.087774
H	2.976728	0.018730	0.473744
O	1.915364	-2.731156	-0.258348
H	2.451574	-2.065219	0.229490
H	1.420269	-3.193118	0.421383
O	-0.013071	2.722967	-2.127386
H	-0.671383	2.846704	-1.418910
H	-0.353724	1.955995	-2.625103
O	1.156909	-0.198210	2.910727
H	0.964914	0.737886	2.740734
H	0.425265	-0.659912	2.477410

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	1.416527
B1	F2	1.423509
B1	F3	1.390796
B1	O5	1.455939
O5	H6	0.980900
H7	O18	0.987196
H8	O16	1.002196
H9	O20	0.981811
O10	H11	0.968096
O10	H14	0.965902
O12	H15	0.959545
O12	H13	0.977814
O16	H17	0.958092
O18	H19	0.986967
O20	H21	0.965338
O22	H23	0.984367
O22	H24	0.959459
O25	H26	0.974999
O25	H27	0.975711
O28	H29	0.970585
O28	H30	0.967593

Total SCF energy

	Value	Units
Total Energy	-1010.05352686	Eh
Nuclear Repulsion	1079.48404434	Eh
Electronic Energy	-2089.53757120	Eh
One Electron Energy	-3568.50141689	Eh
Two Electron Energy	1478.96384569	Eh
Potential Energy	-2014.05467212	Eh
Kinetic Energy	1004.00114526	Eh
Virial Ratio	2.00602826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.61442	-14.37978	0.23464
y	13.87467	-13.15147	0.72320
z	-0.54514	1.25082	0.70568
μ [Debye]			2.63668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05352686	Eh
Dispersion correction	-0.01355543	Eh
Final Single Point Energy	-1009.95547225	Eh
Nuclear Repulsion	1079.48404434	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.250924	-1.269269	-0.009285
F	-0.945157	-1.368931	1.376962
F	-1.786324	-2.485997	-0.420197
F	-2.210780	-0.240384	-0.175153
O	-0.076323	-0.908044	-0.788222
H	0.595380	-1.621539	-0.774165
H	1.126166	1.867685	-1.109160
H	1.010281	1.981656	0.956942
H	2.529577	-0.554956	1.821301
O	-1.738101	2.641468	0.143257
H	-1.062952	2.658604	0.837235
O	-1.031266	0.275540	-3.114559
H	-0.591992	-0.250280	-2.417366
H	-1.982857	1.709361	0.078177
H	-1.942342	0.288093	-2.811832
O	0.651729	2.379959	1.803683
H	1.204054	3.140815	1.987850
O	1.477688	1.275374	-0.401540
H	0.902999	0.477130	-0.477510
O	3.169258	-0.704306	1.092378
H	2.978768	0.014013	0.477023
O	1.917469	-2.730075	-0.255565
H	2.453885	-2.066515	0.234546
H	1.414325	-3.188784	0.420796
O	-0.016763	2.725057	-2.130133
H	-0.672518	2.848803	-1.418822
H	-0.358091	1.958266	-2.627609
O	1.154976	-0.196617	2.910147
H	0.966593	0.740011	2.738603
H	0.424687	-0.658852	2.474453

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	1.416842
B1	F2	1.423062
B1	F3	1.391377
B1	O5	1.454962
O5	H6	0.980029
H7	O18	0.987485
H8	O16	1.002085
H9	O20	0.981237
O10	H11	0.968362
O10	H14	0.965901
O12	H15	0.960136
O12	H13	0.977510
O16	H17	0.958062
O18	H19	0.986525
O20	H21	0.964847
O22	H23	0.984003
O22	H24	0.959704
O25	H26	0.975341
O25	H27	0.975682
O28	H29	0.970663
O28	H30	0.967891

Total SCF energy

	Value	Units
Total Energy	-1010.05347743	Eh
Nuclear Repulsion	1079.30423920	Eh
Electronic Energy	-2089.35771662	Eh
One Electron Energy	-3568.11625883	Eh
Two Electron Energy	1478.75854221	Eh
Potential Energy	-2014.05730180	Eh
Kinetic Energy	1004.00382438	Eh
Virial Ratio	2.00602553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.60592	-14.37126	0.23467
y	13.91776	-13.17819	0.73957
z	-0.54234	1.24328	0.70094
μ [Debye]			2.65779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05347743	Eh
Dispersion correction	-0.0135561	Eh
Final Single Point Energy	-1009.95547493	Eh
Nuclear Repulsion	1079.3042392	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.247731	-1.271448	-0.012118
F	-0.942122	-1.374686	1.373852
F	-1.784864	-2.486893	-0.424957
F	-2.206476	-0.241103	-0.176008
O	-0.073265	-0.909978	-0.790657
H	0.599285	-1.622479	-0.776258
H	1.123168	1.867589	-1.112733
H	1.014073	1.977087	0.957913
H	2.528930	-0.553037	1.825066
O	-1.736026	2.643677	0.146391
H	-1.061870	2.660728	0.841278
O	-1.034231	0.279354	-3.113040
H	-0.592403	-0.251368	-2.421268
H	-1.982071	1.711918	0.082421
H	-1.944304	0.287542	-2.807079
O	0.652011	2.382097	1.800092
H	1.208788	3.139752	1.984603
O	1.476149	1.276694	-0.404763
H	0.905406	0.475613	-0.481527
O	3.168086	-0.706491	1.096553
H	2.981723	0.012212	0.480497
O	1.918570	-2.733553	-0.250549
H	2.454788	-2.069755	0.239299
H	1.410884	-3.188124	0.425243
O	-0.021188	2.728005	-2.129224
H	-0.678101	2.852160	-1.419198
H	-0.361886	1.961791	-2.627974
O	1.150842	-0.194210	2.908997
H	0.963125	0.742178	2.734955
H	0.422088	-0.658025	2.472428

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	1.416920
B1	F2	1.423014
B1	F3	1.391494
B1	O5	1.454701
O5	H6	0.979892
H7	O18	0.987408
H8	O16	1.002191
H9	O20	0.981224
O10	H11	0.968321
O10	H14	0.965818
O12	H15	0.960163
O12	H13	0.977459
O16	H17	0.958168
O18	H19	0.986596
O20	H21	0.964775
O22	H23	0.983925
O22	H24	0.959726
O25	H26	0.975236
O25	H27	0.975659
O28	H29	0.970748
O28	H30	0.967884

Total SCF energy

	Value	Units
Total Energy	-1010.05346876	Eh
Nuclear Repulsion	1079.29838064	Eh
Electronic Energy	-2089.35184940	Eh
One Electron Energy	-3568.11556152	Eh
Two Electron Energy	1478.76371211	Eh
Potential Energy	-2014.05626981	Eh
Kinetic Energy	1004.00280105	Eh
Virial Ratio	2.00602654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.58713	-14.34550	0.24163
y	13.93096	-13.19646	0.73450
z	-0.51874	1.21960	0.70086
μ [Debye]			2.65261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05346876	Eh
Dispersion correction	-0.01355366	Eh
Final Single Point Energy	-1009.95548455	Eh
Nuclear Repulsion	1079.29838064	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.242468	-1.272741	-0.016882
F	-0.936648	-1.380965	1.369056
F	-1.781488	-2.485713	-0.433414
F	-2.199936	-0.240906	-0.176951
O	-0.066843	-0.911832	-0.794853
H	0.603544	-1.626951	-0.778427
H	1.123397	1.868498	-1.114957
H	1.016269	1.977868	0.951154
H	2.525364	-0.550522	1.828335
O	-1.739209	2.646760	0.152279
H	-1.061426	2.665376	0.843706
O	-1.040950	0.282025	-3.112405
H	-0.593447	-0.250267	-2.425417
H	-1.982490	1.714369	0.088423
H	-1.948894	0.288010	-2.801170
O	0.655585	2.382645	1.794355
H	1.215177	3.137774	1.980838
O	1.479192	1.276544	-0.409436
H	0.910123	0.473909	-0.486528
O	3.165314	-0.705498	1.100222
H	2.980269	0.012034	0.482100
O	1.920034	-2.740351	-0.243562
H	2.454214	-2.073676	0.245060
H	1.410615	-3.191066	0.433261
O	-0.025557	2.730298	-2.127265
H	-0.679430	2.854167	-1.414671
H	-0.367772	1.963235	-2.623675
O	1.146254	-0.192660	2.906521
H	0.956140	0.743428	2.733826
H	0.416336	-0.656610	2.472708

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	1.416704
B1	F2	1.423398
B1	F3	1.391166
B1	O5	1.455194
O5	H6	0.980349
H7	O18	0.987299
H8	O16	1.002460
H9	O20	0.981683
O10	H11	0.968405
O10	H14	0.965721
O12	H15	0.959826
O12	H13	0.977520
O16	H17	0.958196
O18	H19	0.986917
O20	H21	0.964971
O22	H23	0.984152
O22	H24	0.959553
O25	H26	0.975030
O25	H27	0.975664
O28	H29	0.970684
O28	H30	0.967586

Total SCF energy

	Value	Units
Total Energy	-1010.05347304	Eh
Nuclear Repulsion	1079.30608976	Eh
Electronic Energy	-2089.35956281	Eh
One Electron Energy	-3568.13177896	Eh
Two Electron Energy	1478.77221615	Eh
Potential Energy	-2014.05426294	Eh
Kinetic Energy	1004.00078990	Eh
Virial Ratio	2.00602856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.54385	-14.30634	0.23751
y	13.94369	-13.20968	0.73401
z	-0.47123	1.18044	0.70920
μ [Debye]			2.66361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05347304	Eh
Dispersion correction	-0.01355159	Eh
Final Single Point Energy	-1009.95549426	Eh
Nuclear Repulsion	1079.30608976	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.239544	-1.275239	-0.020044
F	-0.933357	-1.386594	1.365695
F	-1.780280	-2.486713	-0.438664
F	-2.195689	-0.241896	-0.177814
O	-0.063642	-0.914231	-0.797478
H	0.606985	-1.629091	-0.779473
H	1.123122	1.868377	-1.117110
H	1.016773	1.979105	0.946919
H	2.520585	-0.551039	1.830283
O	-1.738381	2.648948	0.156199
H	-1.058530	2.666826	0.845663
O	-1.044924	0.284246	-3.111699
H	-0.594650	-0.249820	-2.428268
H	-1.981471	1.716595	0.091633
H	-1.951495	0.289130	-2.796470
O	0.658139	2.383189	1.791584
H	1.218291	3.137888	1.977733
O	1.479460	1.276458	-0.411977
H	0.911257	0.473270	-0.489055
O	3.164620	-0.705258	1.105370
H	2.980377	0.010395	0.484949
O	1.921762	-2.742899	-0.238819
H	2.454993	-2.075947	0.250327
H	1.408380	-3.190633	0.437057
O	-0.028440	2.731466	-2.125503
H	-0.682623	2.856768	-1.413521
H	-0.372956	1.966325	-2.623321
O	1.142244	-0.191089	2.908047
H	0.954714	0.744684	2.730204
H	0.415484	-0.656080	2.469793

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	1.416652
B1	F2	1.423525
B1	F3	1.391153
B1	O5	1.455155
O5	H6	0.980352
H7	O18	0.987197
H8	O16	1.002677
H9	O20	0.981867
O10	H11	0.968441
O10	H14	0.965683
O12	H15	0.959825
O12	H13	0.977267
O16	H17	0.958119
O18	H19	0.986867
O20	H21	0.964897
O22	H23	0.984085
O22	H24	0.959602
O25	H26	0.974974
O25	H27	0.975682
O28	H29	0.970807
O28	H30	0.967710

Total SCF energy

	Value	Units
Total Energy	-1010.05345857	Eh
Nuclear Repulsion	1079.24457840	Eh
Electronic Energy	-2089.29803696	Eh
One Electron Energy	-3568.00116166	Eh
Two Electron Energy	1478.70312469	Eh
Potential Energy	-2014.05427657	Eh
Kinetic Energy	1004.00081801	Eh
Virial Ratio	2.00602852

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.51754	-14.28319	0.23435
y	13.96589	-13.22777	0.73812
z	-0.45438	1.15141	0.69703
μ [Debye]			2.64835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05345857	Eh
Dispersion correction	-0.01355094	Eh
Final Single Point Energy	-1009.95549834	Eh
Nuclear Repulsion	1079.2445784	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF47_orca
B	-1.239544	-1.275239	-0.020044
F	-0.933357	-1.386594	1.365695
F	-1.780280	-2.486713	-0.438664
F	-2.195689	-0.241896	-0.177814
O	-0.063642	-0.914231	-0.797478
H	0.606985	-1.629091	-0.779473
H	1.123122	1.868377	-1.117110
H	1.016773	1.979105	0.946919
H	2.520585	-0.551039	1.830283
O	-1.738381	2.648948	0.156199
H	-1.058530	2.666826	0.845663
O	-1.044924	0.284246	-3.111699
H	-0.594650	-0.249820	-2.428268
H	-1.981471	1.716595	0.091633
H	-1.951495	0.289130	-2.796470
O	0.658139	2.383189	1.791584
H	1.218291	3.137888	1.977733
O	1.479460	1.276458	-0.411977
H	0.911257	0.473270	-0.489055
O	3.164620	-0.705258	1.105370
H	2.980377	0.010395	0.484949
O	1.921762	-2.742899	-0.238819
H	2.454993	-2.075947	0.250327
H	1.408380	-3.190633	0.437057
O	-0.028440	2.731466	-2.125503
H	-0.682623	2.856768	-1.413521
H	-0.372956	1.966325	-2.623321
O	1.142244	-0.191089	2.908047
H	0.954714	0.744684	2.730204
H	0.415484	-0.656080	2.469793

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	1.416652
B1	F2	1.423525
B1	F3	1.391153
B1	O5	1.455155
O5	H6	0.980352
H7	O18	0.987197
H8	O16	1.002677
H9	O20	0.981867
O10	H11	0.968441
O10	H14	0.965683
O12	H15	0.959825
O12	H13	0.977267
O16	H17	0.958119
O18	H19	0.986867
O20	H21	0.964897
O22	H23	0.984085
O22	H24	0.959602
O25	H26	0.974974
O25	H27	0.975682
O28	H29	0.970807
O28	H30	0.967710

Total SCF energy

	Value	Units
Total Energy	-1010.05345516	Eh
Nuclear Repulsion	1079.24457840	Eh
Electronic Energy	-2089.29803356	Eh
One Electron Energy	-3568.00120771	Eh
Two Electron Energy	1478.70317415	Eh
Potential Energy	-2014.05407157	Eh
Kinetic Energy	1004.00061640	Eh
Virial Ratio	2.00602872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.51754	-14.28318	0.23436
y	13.96589	-13.22776	0.73813
z	-0.45438	1.15153	0.69715
μ [Debye]			2.64857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05345516	Eh
Dispersion correction	-0.01355094	Eh
Final Single Point Energy	-1009.95549494	Eh
Nuclear Repulsion	1079.2445784	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497914
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