/6H2O/6Agua-BF3/gas CONF88

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.886223	0.139543	-0.032362
F	1.229898	-0.594317	-1.150239
F	1.070896	-0.601716	1.134195
F	1.625820	1.322790	0.021557
O	-0.579583	0.481957	-0.105780
H	-1.213555	0.231557	0.675751
H	-0.871751	1.274713	-0.674506
H	1.601873	1.917059	-3.062178
H	0.442637	-3.217593	-0.401524
H	-2.380578	-3.412804	2.076947
O	-1.133020	2.461088	-1.597663
H	-1.342370	3.276923	-1.136907
O	-2.069453	-0.209758	1.762700
H	-2.190379	-1.194650	1.656341
H	-0.260733	2.610695	-2.035431
H	-1.600055	-0.088370	2.591987
O	0.346713	-3.286636	0.552083
H	0.795422	-2.497390	0.883384
O	1.409379	2.634638	-2.452633
H	1.769313	2.331545	-1.606842
O	-2.165766	-2.793044	1.378626
H	-1.277779	-3.050696	1.039299

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396418
B1	F2	1.380693
B1	F3	1.394426
B1	O5	1.507058
O5	H7	1.018466
O5	H6	1.037020
H8	O19	0.960999
H9	O17	0.960903
H10	O21	0.958070
O11	H15	0.987374
O11	H12	0.960057
O13	H16	0.960618
O13	H14	0.997972
O17	H18	0.966442
O19	H20	0.967874
O21	H22	0.984910

Total SCF energy

	Value	Units
Total Energy	-781.68850540	Eh
Nuclear Repulsion	668.99620310	Eh
Electronic Energy	-1450.68470850	Eh
One Electron Energy	-2416.91730703	Eh
Two Electron Energy	966.23259853	Eh
Potential Energy	-1558.70141188	Eh
Kinetic Energy	777.01290648	Eh
Virial Ratio	2.00601740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96229	10.33957	-0.62273
y	-1.52682	1.58081	0.05399
z	0.35777	0.18482	0.54260
μ [Debye]			2.10388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6885054	Eh
Dispersion correction	-0.00801514	Eh
Final Single Point Energy	-781.62007264	Eh
Nuclear Repulsion	668.9962031	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.887335	0.139879	-0.032008
F	1.233032	-0.591864	-1.150609
F	1.070707	-0.602036	1.134123
F	1.624983	1.323805	0.024284
O	-0.579665	0.480016	-0.107119
H	-1.212946	0.231517	0.675532
H	-0.871572	1.272850	-0.675518
H	1.602657	1.922773	-3.064791
H	0.440537	-3.218403	-0.401840
H	-2.381096	-3.413005	2.077976
O	-1.133255	2.460107	-1.598588
H	-1.342496	3.274604	-1.136176
O	-2.069424	-0.208879	1.762393
H	-2.190412	-1.193703	1.656538
H	-0.260353	2.610311	-2.034604
H	-1.600444	-0.086996	2.591743
O	0.346178	-3.286740	0.551679
H	0.795622	-2.497596	0.881694
O	1.407861	2.634693	-2.450468
H	1.769842	2.327714	-1.607826
O	-2.165651	-2.792717	1.380404
H	-1.278288	-3.050798	1.039988

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.396057
B1	F2	1.380660
B1	F3	1.394247
B1	O5	1.507788
O5	H7	1.018270
O5	H6	1.036986
H8	O19	0.960296
H9	O17	0.960610
H10	O21	0.958009
O11	H15	0.987233
O11	H12	0.959694
O13	H16	0.960531
O13	H14	0.997859
O17	H18	0.966260
O19	H20	0.967115
O21	H22	0.984836

Total SCF energy

	Value	Units
Total Energy	-781.68850519	Eh
Nuclear Repulsion	669.02062652	Eh
Electronic Energy	-1450.70913171	Eh
One Electron Energy	-2416.96643519	Eh
Two Electron Energy	966.25730348	Eh
Potential Energy	-1558.70803216	Eh
Kinetic Energy	777.01952697	Eh
Virial Ratio	2.00600883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96673	10.34886	-0.61787
y	-1.53312	1.58540	0.05229
z	0.34939	0.18766	0.53705
μ [Debye]			2.08509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68850519	Eh
Dispersion correction	-0.00801499	Eh
Final Single Point Energy	-781.62008362	Eh
Nuclear Repulsion	669.02062652	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.888439	0.139862	-0.031648
F	1.237307	-0.589171	-1.150882
F	1.070405	-0.602868	1.133966
F	1.623165	1.324986	0.027651
O	-0.580268	0.476006	-0.109947
H	-1.212871	0.230683	0.674147
H	-0.872049	1.268375	-0.678601
H	1.604267	1.930219	-3.068105
H	0.437961	-3.219417	-0.403475
H	-2.382451	-3.412700	2.079705
O	-1.133178	2.458657	-1.599704
H	-1.341980	3.271746	-1.134646
O	-2.069093	-0.207427	1.762588
H	-2.190079	-1.192278	1.658166
H	-0.259312	2.609215	-2.033982
H	-1.600508	-0.084361	2.591964
O	0.345307	-3.287479	0.550195
H	0.795090	-2.498282	0.879567
O	1.407704	2.637075	-2.448630
H	1.768907	2.325585	-1.607387
O	-2.165481	-2.792203	1.382842
H	-1.278133	-3.050696	1.043029

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395657
B1	F2	1.380537
B1	F3	1.394064
B1	O5	1.508716
O5	H7	1.018014
O5	H6	1.036906
H8	O19	0.960225
H9	O17	0.960575
H10	O21	0.957972
O11	H15	0.987374
O11	H12	0.959683
O13	H16	0.960511
O13	H14	0.997734
O17	H18	0.966241
O19	H20	0.967049
O21	H22	0.984722

Total SCF energy

	Value	Units
Total Energy	-781.68849559	Eh
Nuclear Repulsion	668.98214673	Eh
Electronic Energy	-1450.67064232	Eh
One Electron Energy	-2416.88767894	Eh
Two Electron Energy	966.21703663	Eh
Potential Energy	-1558.70788544	Eh
Kinetic Energy	777.01938985	Eh
Virial Ratio	2.00600900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.97316	10.35806	-0.61510
y	-1.53825	1.58834	0.05010
z	0.34233	0.19205	0.53438
μ [Debye]			2.07498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68849559	Eh
Dispersion correction	-0.00801419	Eh
Final Single Point Energy	-781.62009253	Eh
Nuclear Repulsion	668.98214673	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.888514	0.139091	-0.032352
F	1.239474	-0.587971	-1.152030
F	1.070190	-0.604009	1.132969
F	1.620537	1.325598	0.028831
O	-0.581331	0.472018	-0.112553
H	-1.212480	0.230085	0.673573
H	-0.872626	1.265050	-0.680193
H	1.607202	1.935491	-3.068615
H	0.435738	-3.221098	-0.404395
H	-2.381318	-3.412574	2.082201
O	-1.132949	2.456666	-1.601128
H	-1.342700	3.268655	-1.134372
O	-2.068966	-0.205693	1.763412
H	-2.190252	-1.190499	1.659740
H	-0.258829	2.609106	-2.034503
H	-1.600126	-0.082138	2.592579
O	0.344294	-3.288314	0.549535
H	0.795280	-2.499362	0.877930
O	1.408258	2.639654	-2.446696
H	1.769797	2.327255	-1.605708
O	-2.165250	-2.791236	1.385816
H	-1.279311	-3.050251	1.042779

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395493
B1	F2	1.380388
B1	F3	1.393979
B1	O5	1.509211
O5	H7	1.017825
O5	H6	1.036762
H8	O19	0.960316
H9	O17	0.960657
H10	O21	0.957966
O11	H15	0.987491
O11	H12	0.959783
O13	H16	0.960518
O13	H14	0.997648
O17	H18	0.966270
O19	H20	0.967246
O21	H22	0.984709

Total SCF energy

	Value	Units
Total Energy	-781.68849099	Eh
Nuclear Repulsion	668.96025583	Eh
Electronic Energy	-1450.64874681	Eh
One Electron Energy	-2416.84677425	Eh
Two Electron Energy	966.19802744	Eh
Potential Energy	-1558.70683243	Eh
Kinetic Energy	777.01834145	Eh
Virial Ratio	2.00601035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.97003	10.35968	-0.61036
y	-1.53596	1.58627	0.05031
z	0.34475	0.18737	0.53213
μ [Debye]			2.06219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68849099	Eh
Dispersion correction	-0.00801329	Eh
Final Single Point Energy	-781.62009201	Eh
Nuclear Repulsion	668.96025583	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.887644	0.136962	-0.034740
F	1.243123	-0.586650	-1.154870
F	1.069414	-0.606699	1.130091
F	1.614483	1.326355	0.030288
O	-0.584083	0.463638	-0.118582
H	-1.212643	0.228337	0.671256
H	-0.874218	1.257872	-0.684751
H	1.614189	1.946325	-3.067682
H	0.431975	-3.223791	-0.406943
H	-2.380506	-3.411059	2.087176
O	-1.132575	2.452859	-1.603946
H	-1.343991	3.262879	-1.134407
O	-2.068378	-0.202395	1.765443
H	-2.189667	-1.187298	1.664186
H	-0.257512	2.608145	-2.034611
H	-1.598604	-0.077060	2.593821
O	0.342445	-3.290615	0.547223
H	0.794625	-2.501970	0.874758
O	1.410773	2.646488	-2.442664
H	1.770839	2.332049	-1.601710
O	-2.164534	-2.789372	1.391082
H	-1.279655	-3.049492	1.046414

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395414
B1	F2	1.380098
B1	F3	1.393881
B1	O5	1.509877
O5	H7	1.017612
O5	H6	1.036484
H8	O19	0.960340
H9	O17	0.960684
H10	O21	0.957959
O11	H15	0.987584
O11	H12	0.959842
O13	H16	0.960524
O13	H14	0.997496
O17	H18	0.966285
O19	H20	0.967328
O21	H22	0.984616

Total SCF energy

	Value	Units
Total Energy	-781.68847277	Eh
Nuclear Repulsion	668.90911867	Eh
Electronic Energy	-1450.59759144	Eh
One Electron Energy	-2416.74402685	Eh
Two Electron Energy	966.14643542	Eh
Potential Energy	-1558.70634316	Eh
Kinetic Energy	777.01787040	Eh
Virial Ratio	2.00601093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95906	10.35533	-0.60373
y	-1.52585	1.57818	0.05233
z	0.36093	0.17277	0.53370
μ [Debye]			2.05251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68847277	Eh
Dispersion correction	-0.00801198	Eh
Final Single Point Energy	-781.62008538	Eh
Nuclear Repulsion	668.90911867	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.885639	0.134620	-0.037702
F	1.243614	-0.586886	-1.158108
F	1.068353	-0.609552	1.126682
F	1.609673	1.325739	0.029903
O	-0.586831	0.457590	-0.123491
H	-1.213695	0.226780	0.668642
H	-0.875932	1.252515	-0.689272
H	1.620655	1.953791	-3.063792
H	0.429424	-3.226656	-0.407902
H	-2.377893	-3.409461	2.092154
O	-1.132037	2.450187	-1.606007
H	-1.345486	3.259291	-1.135868
O	-2.067584	-0.199804	1.767374
H	-2.189131	-1.184739	1.667569
H	-0.256343	2.607366	-2.034402
H	-1.596066	-0.073547	2.594611
O	0.341118	-3.292963	0.546408
H	0.794222	-2.504445	0.872881
O	1.414218	2.653423	-2.439254
H	1.771194	2.338305	-1.597338
O	-2.163734	-2.787588	1.395672
H	-1.280240	-3.048470	1.048084

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395550
B1	F2	1.379865
B1	F3	1.393903
B1	O5	1.509913
O5	H7	1.017641
O5	H6	1.036198
H8	O19	0.960286
H9	O17	0.960678
H10	O21	0.957955
O11	H15	0.987455
O11	H12	0.959813
O13	H16	0.960516
O13	H14	0.997412
O17	H18	0.966255
O19	H20	0.967240
O21	H22	0.984601

Total SCF energy

	Value	Units
Total Energy	-781.68845765	Eh
Nuclear Repulsion	668.88196177	Eh
Electronic Energy	-1450.57041942	Eh
One Electron Energy	-2416.68509926	Eh
Two Electron Energy	966.11467983	Eh
Potential Energy	-1558.70653321	Eh
Kinetic Energy	777.01807556	Eh
Virial Ratio	2.00601065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94285	10.34169	-0.60116
y	-1.51139	1.56578	0.05439
z	0.38256	0.15277	0.53533
μ [Debye]			2.05074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68845765	Eh
Dispersion correction	-0.00801161	Eh
Final Single Point Energy	-781.62007384	Eh
Nuclear Repulsion	668.88196177	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.880822	0.128885	-0.045403
F	1.243406	-0.587012	-1.167393
F	1.065468	-0.617294	1.117493
F	1.599412	1.323235	0.028702
O	-0.592919	0.445075	-0.134204
H	-1.215012	0.224184	0.663849
H	-0.879358	1.242583	-0.698054
H	1.637535	1.972753	-3.054924
H	0.423409	-3.233854	-0.410115
H	-2.373305	-3.404938	2.104132
O	-1.131068	2.443563	-1.611891
H	-1.351899	3.250022	-1.140539
O	-2.066086	-0.194562	1.770477
H	-2.186884	-1.179929	1.675760
H	-0.254075	2.607665	-2.034227
H	-1.590648	-0.064329	2.594866
O	0.338134	-3.298905	0.544529
H	0.793155	-2.510442	0.868414
O	1.421336	2.668863	-2.429349
H	1.773497	2.351225	-1.586499
O	-2.161661	-2.784143	1.405913
H	-1.280132	-3.047181	1.055339

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395828
B1	F2	1.379434
B1	F3	1.393989
B1	O5	1.509892
O5	H7	1.017837
O5	H6	1.035703
H8	O19	0.960549
H9	O17	0.960650
H10	O21	0.957961
O11	H15	0.987124
O11	H12	0.959852
O13	H16	0.960531
O13	H14	0.997252
O17	H18	0.966240
O19	H20	0.967113
O21	H22	0.984472

Total SCF energy

	Value	Units
Total Energy	-781.68843293	Eh
Nuclear Repulsion	668.84886202	Eh
Electronic Energy	-1450.53729495	Eh
One Electron Energy	-2416.61503505	Eh
Two Electron Energy	966.07774009	Eh
Potential Energy	-1558.70651107	Eh
Kinetic Energy	777.01807814	Eh
Virial Ratio	2.00601061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90114	10.30842	-0.59273
y	-1.47006	1.53536	0.06529
z	0.44381	0.09888	0.54270
μ [Debye]			2.04944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68843293	Eh
Dispersion correction	-0.00801018	Eh
Final Single Point Energy	-781.620037	Eh
Nuclear Repulsion	668.84886202	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.880363	0.128260	-0.046328
F	1.242590	-0.587026	-1.168835
F	1.064243	-0.618663	1.116305
F	1.600198	1.321714	0.028822
O	-0.593044	0.445810	-0.134812
H	-1.215644	0.224323	0.662680
H	-0.879321	1.242951	-0.699442
H	1.639036	1.975728	-3.053481
H	0.421931	-3.236224	-0.409375
H	-2.371975	-3.404149	2.106804
O	-1.131009	2.443330	-1.613199
H	-1.354189	3.249414	-1.142376
O	-2.065333	-0.194294	1.769954
H	-2.186456	-1.179674	1.675162
H	-0.253468	2.608623	-2.033958
H	-1.588954	-0.064173	2.593799
O	0.337914	-3.300046	0.545468
H	0.792972	-2.510872	0.867677
O	1.421961	2.670771	-2.427194
H	1.772730	2.351390	-1.584358
O	-2.161162	-2.784044	1.407710
H	-1.280256	-3.047688	1.055859

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395759
B1	F2	1.379444
B1	F3	1.394066
B1	O5	1.509833
O5	H7	1.017937
O5	H6	1.035703
H8	O19	0.960438
H9	O17	0.960655
H10	O21	0.957969
O11	H15	0.987136
O11	H12	0.959820
O13	H16	0.960515
O13	H14	0.997311
O17	H18	0.966277
O19	H20	0.967169
O21	H22	0.984532

Total SCF energy

	Value	Units
Total Energy	-781.68845092	Eh
Nuclear Repulsion	668.85564550	Eh
Electronic Energy	-1450.54409642	Eh
One Electron Energy	-2416.62908969	Eh
Two Electron Energy	966.08499327	Eh
Potential Energy	-1558.70825828	Eh
Kinetic Energy	777.01980735	Eh
Virial Ratio	2.00600840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89935	10.30475	-0.59460
y	-1.46360	1.52976	0.06616
z	0.44858	0.09240	0.54098
μ [Debye]			2.05020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68845092	Eh
Dispersion correction	-0.00801028	Eh
Final Single Point Energy	-781.6200451	Eh
Nuclear Repulsion	668.8556455	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.882540	0.130702	-0.043648
F	1.239446	-0.588593	-1.165676
F	1.064417	-0.615630	1.119852
F	1.609306	1.319953	0.027147
O	-0.588876	0.456562	-0.128232
H	-1.214837	0.226947	0.664908
H	-0.877204	1.251035	-0.695951
H	1.630093	1.967135	-3.054578
H	0.424556	-3.235257	-0.406457
H	-2.374031	-3.405846	2.102741
O	-1.132152	2.447945	-1.611116
H	-1.352473	3.255773	-1.142321
O	-2.065328	-0.198108	1.765900
H	-2.186179	-1.183551	1.668982
H	-0.255478	2.609222	-2.035466
H	-1.590708	-0.069287	2.590893
O	0.339410	-3.298200	0.548310
H	0.792897	-2.507949	0.870320
O	1.417628	2.663805	-2.429109
H	1.771045	2.345297	-1.586991
O	-2.161537	-2.786623	1.403378
H	-1.279406	-3.049863	1.053986

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395535
B1	F2	1.379751
B1	F3	1.394211
B1	O5	1.509438
O5	H7	1.018148
O5	H6	1.036157
H8	O19	0.960053
H9	O17	0.960620
H10	O21	0.957966
O11	H15	0.987239
O11	H12	0.959633
O13	H16	0.960454
O13	H14	0.997545
O17	H18	0.966353
O19	H20	0.967220
O21	H22	0.984645

Total SCF energy

	Value	Units
Total Energy	-781.68847500	Eh
Nuclear Repulsion	668.92505790	Eh
Electronic Energy	-1450.61353290	Eh
One Electron Energy	-2416.77053973	Eh
Two Electron Energy	966.15700683	Eh
Potential Energy	-1558.70882148	Eh
Kinetic Energy	777.02034648	Eh
Virial Ratio	2.00600773

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92005	10.31823	-0.60182
y	-1.47413	1.53670	0.06257
z	0.42755	0.10868	0.53623
μ [Debye]			2.05499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.688475	Eh
Dispersion correction	-0.00801173	Eh
Final Single Point Energy	-781.62004681	Eh
Nuclear Repulsion	668.9250579	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF88_orca
B	0.882540	0.130702	-0.043648
F	1.239446	-0.588593	-1.165676
F	1.064417	-0.615630	1.119852
F	1.609306	1.319953	0.027147
O	-0.588876	0.456562	-0.128232
H	-1.214837	0.226947	0.664908
H	-0.877204	1.251035	-0.695951
H	1.630093	1.967135	-3.054578
H	0.424556	-3.235257	-0.406457
H	-2.374031	-3.405846	2.102741
O	-1.132152	2.447945	-1.611116
H	-1.352473	3.255773	-1.142321
O	-2.065328	-0.198108	1.765900
H	-2.186179	-1.183551	1.668982
H	-0.255478	2.609222	-2.035466
H	-1.590708	-0.069287	2.590893
O	0.339410	-3.298200	0.548310
H	0.792897	-2.507949	0.870320
O	1.417628	2.663805	-2.429109
H	1.771045	2.345297	-1.586991
O	-2.161537	-2.786623	1.403378
H	-1.279406	-3.049863	1.053986

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.395535
B1	F2	1.379751
B1	F3	1.394211
B1	O5	1.509438
O5	H7	1.018148
O5	H6	1.036157
H8	O19	0.960053
H9	O17	0.960620
H10	O21	0.957966
O11	H15	0.987239
O11	H12	0.959633
O13	H16	0.960454
O13	H14	0.997545
O17	H18	0.966353
O19	H20	0.967220
O21	H22	0.984645

Total SCF energy

	Value	Units
Total Energy	-781.68848291	Eh
Nuclear Repulsion	668.92505790	Eh
Electronic Energy	-1450.61354082	Eh
One Electron Energy	-2416.77099950	Eh
Two Electron Energy	966.15745868	Eh
Potential Energy	-1558.70931600	Eh
Kinetic Energy	777.02083308	Eh
Virial Ratio	2.00600711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92005	10.31828	-0.60177
y	-1.47413	1.53674	0.06262
z	0.42755	0.10884	0.53639
μ [Debye]			2.05518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68848291	Eh
Dispersion correction	-0.00801173	Eh
Final Single Point Energy	-781.62005472	Eh
Nuclear Repulsion	668.9250579	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF88_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498702
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
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