/8H2O/8h2O-BF3/gas CONF4

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.087442	0.348469	1.038346
F	0.986829	1.105564	2.191095
F	0.628860	1.096770	-0.054671
F	2.389663	-0.075170	0.801335
O	0.234423	-0.879603	1.222154
H	0.168348	-1.507722	0.417221
H	-0.748580	-0.687415	1.515378
H	0.959810	-1.268984	-3.811820
H	-1.972178	2.323844	3.389207
O	-2.165416	-0.396074	1.722422
H	-2.222932	0.555506	1.945553
O	-0.227377	-2.343164	-0.811430
H	-1.179918	-2.176583	-0.901250
H	-2.587968	-0.535023	0.854526
H	0.173324	-1.952024	-1.610303
O	0.741740	-0.868782	-2.967722
H	1.565107	-0.418599	-2.644965
O	-1.819043	2.220466	2.448482
H	-0.860876	2.191025	2.350141
O	-1.451067	0.754794	-2.329684
H	-1.027579	1.286567	-1.648153
H	-0.718996	0.236444	-2.711692
O	2.888035	0.355850	-2.011998
H	2.939030	0.084127	-1.084656
H	2.689449	1.294591	-1.962322
O	-2.784970	-1.030935	-0.910764
H	-3.638113	-1.257672	-1.284979
H	-2.388949	-0.326198	-1.485353

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	1.389757
B1	F3	1.401762
B1	F2	1.382804
B1	O5	1.506515
O5	H6	1.023141
O5	H7	1.043653
H8	O16	0.959280
H9	O18	0.958697
O10	H14	0.975244
O10	H11	0.979081
O12	H15	0.975577
O12	H13	0.971160
O16	H17	0.992356
O18	H19	0.963650
O20	H22	0.974959
O20	H21	0.962605
O23	H24	0.967676
O23	H25	0.960801
O26	H28	0.991786
O26	H27	0.958801

Total SCF energy

	Value	Units
Total Energy	-934.27036163	Eh
Nuclear Repulsion	950.06816180	Eh
Electronic Energy	-1884.33852343	Eh
One Electron Energy	-3188.25756361	Eh
Two Electron Energy	1303.91904018	Eh
Potential Energy	-1862.88708014	Eh
Kinetic Energy	928.61671851	Eh
Virial Ratio	2.00608824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21076	12.16718	-1.04358
y	-4.67467	4.98863	0.31396
z	-11.70235	10.34505	-1.35730
μ [Debye]			4.42439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27036163	Eh
Dispersion correction	-0.01176217	Eh
Final Single Point Energy	-934.18184482	Eh
Nuclear Repulsion	950.0681618	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.086155	0.348869	1.037574
F	0.986274	1.106563	2.190702
F	0.626558	1.095499	-0.057030
F	2.388929	-0.072967	0.799379
O	0.233408	-0.879307	1.222357
H	0.167468	-1.508081	0.417783
H	-0.749547	-0.688080	1.516630
H	0.960663	-1.268441	-3.812620
H	-1.968823	2.322880	3.389403
O	-2.166422	-0.397311	1.724653
H	-2.224632	0.554636	1.947361
O	-0.227390	-2.343158	-0.811668
H	-1.179848	-2.176565	-0.902438
H	-2.589020	-0.536480	0.856735
H	0.174320	-1.952108	-1.610085
O	0.743097	-0.869226	-2.967982
H	1.565365	-0.416359	-2.646525
O	-1.819851	2.219882	2.447403
H	-0.861432	2.191165	2.345115
O	-1.450289	0.755711	-2.326848
H	-1.024474	1.286608	-1.646609
H	-0.720177	0.237059	-2.711148
O	2.889907	0.354778	-2.011463
H	2.938092	0.084312	-1.083488
H	2.691075	1.293420	-1.962790
O	-2.785891	-1.028737	-0.909187
H	-3.638384	-1.256257	-1.283991
H	-2.387026	-0.328232	-1.487114

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	1.389929
B1	F3	1.402442
B1	F2	1.383395
B1	O5	1.506565
O5	H6	1.023252
O5	H7	1.043726
H8	O16	0.959229
H9	O18	0.959252
O10	H14	0.975315
O10	H11	0.979383
O12	H15	0.975582
O12	H13	0.971169
O16	H17	0.992244
O18	H19	0.964290
O20	H22	0.974551
O20	H21	0.962234
O23	H24	0.967787
O23	H25	0.960704
O26	H28	0.991867
O26	H27	0.958638

Total SCF energy

	Value	Units
Total Energy	-934.27040712	Eh
Nuclear Repulsion	950.08565480	Eh
Electronic Energy	-1884.35606192	Eh
One Electron Energy	-3188.29029128	Eh
Two Electron Energy	1303.93422936	Eh
Potential Energy	-1862.88245848	Eh
Kinetic Energy	928.61205136	Eh
Virial Ratio	2.00609335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19807	12.15772	-1.04035
y	-4.68120	4.99270	0.31150
z	-11.69733	10.33637	-1.36095
μ [Debye]			4.42562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27040712	Eh
Dispersion correction	-0.01176357	Eh
Final Single Point Energy	-934.18186914	Eh
Nuclear Repulsion	950.0856548	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.082395	0.349961	1.034835
F	0.983871	1.109581	2.188150
F	0.621177	1.092987	-0.063492
F	2.386348	-0.068142	0.794709
O	0.230537	-0.878264	1.222366
H	0.165079	-1.508146	0.418388
H	-0.752352	-0.689037	1.519187
H	0.963537	-1.268010	-3.814793
H	-1.959966	2.319870	3.388854
O	-2.169302	-0.401707	1.729673
H	-2.228542	0.550856	1.952007
O	-0.226046	-2.343222	-0.812712
H	-1.178539	-2.178001	-0.904627
H	-2.590889	-0.540037	0.860899
H	0.176792	-1.951549	-1.610308
O	0.746238	-0.868673	-2.970271
H	1.569301	-0.419615	-2.646387
O	-1.821761	2.217680	2.444141
H	-0.863317	2.190855	2.332080
O	-1.449537	0.756468	-2.321624
H	-1.020028	1.285432	-1.642888
H	-0.722449	0.238577	-2.710333
O	2.893859	0.353432	-2.010232
H	2.936234	0.085704	-1.080816
H	2.695580	1.292151	-1.963790
O	-2.785303	-1.028036	-0.907843
H	-3.638697	-1.250116	-1.283208
H	-2.386090	-0.320914	-1.477826

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	1.390239
B1	F3	1.403970
B1	F2	1.384509
B1	O5	1.506442
O5	H6	1.023434
O5	H7	1.044021
H8	O16	0.959117
H9	O18	0.960222
O10	H14	0.975520
O10	H11	0.979958
O12	H15	0.975626
O12	H13	0.971076
O16	H17	0.991961
O18	H19	0.965346
O20	H22	0.973634
O20	H21	0.961750
O23	H24	0.968136
O23	H25	0.960554
O26	H28	0.992105
O26	H27	0.958384

Total SCF energy

	Value	Units
Total Energy	-934.27050590	Eh
Nuclear Repulsion	950.19075777	Eh
Electronic Energy	-1884.46126367	Eh
One Electron Energy	-3188.48800211	Eh
Two Electron Energy	1304.02673844	Eh
Potential Energy	-1862.87246850	Eh
Kinetic Energy	928.60196261	Eh
Virial Ratio	2.00610438

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.16383	12.12855	-1.03528
y	-4.69017	5.00423	0.31405
z	-11.66307	10.31033	-1.35274
μ [Debye]			4.40277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2705059	Eh
Dispersion correction	-0.01176916	Eh
Final Single Point Energy	-934.18189855	Eh
Nuclear Repulsion	950.19075777	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.081479	0.350170	1.034030
F	0.982385	1.110301	2.186579
F	0.620718	1.093403	-0.064132
F	2.385341	-0.068329	0.794804
O	0.230158	-0.878036	1.221898
H	0.164811	-1.507460	0.417623
H	-0.752765	-0.689098	1.519137
H	0.964238	-1.268516	-3.814700
H	-1.958755	2.319231	3.387928
O	-2.169313	-0.402473	1.730636
H	-2.228200	0.550022	1.952548
O	-0.226152	-2.343013	-0.812739
H	-1.178604	-2.177707	-0.904636
H	-2.591392	-0.540931	0.862154
H	0.176568	-1.951731	-1.610564
O	0.746637	-0.869000	-2.970309
H	1.569448	-0.419194	-2.646836
O	-1.821705	2.217171	2.443478
H	-0.863845	2.190589	2.330694
O	-1.449399	0.757404	-2.320782
H	-1.019550	1.284910	-1.640742
H	-0.722397	0.239358	-2.710000
O	2.894273	0.353003	-2.009788
H	2.936407	0.086052	-1.080176
H	2.697424	1.292191	-1.964458
O	-2.785455	-1.026845	-0.906648
H	-3.638863	-1.249365	-1.282006
H	-2.385364	-0.322022	-1.478848

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	1.390117
B1	F3	1.403800
B1	F2	1.384192
B1	O5	1.506165
O5	H6	1.023378
O5	H7	1.044120
H8	O16	0.959145
H9	O18	0.959784
O10	H14	0.975491
O10	H11	0.979775
O12	H15	0.975607
O12	H13	0.971049
O16	H17	0.991957
O18	H19	0.964843
O20	H22	0.973855
O20	H21	0.962022
O23	H24	0.968099
O23	H25	0.960666
O26	H28	0.992099
O26	H27	0.958496

Total SCF energy

	Value	Units
Total Energy	-934.27058260	Eh
Nuclear Repulsion	950.29798038	Eh
Electronic Energy	-1884.56856298	Eh
One Electron Energy	-3188.70171538	Eh
Two Electron Energy	1304.13315240	Eh
Potential Energy	-1862.87679364	Eh
Kinetic Energy	928.60621104	Eh
Virial Ratio	2.00609986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.15400	12.12157	-1.03244
y	-4.69427	5.00569	0.31141
z	-11.65917	10.30398	-1.35519
μ [Debye]			4.40210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2705826	Eh
Dispersion correction	-0.0117712	Eh
Final Single Point Energy	-934.18194552	Eh
Nuclear Repulsion	950.29798038	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.079928	0.350461	1.032575
F	0.980220	1.111236	2.183776
F	0.619013	1.094391	-0.064340
F	2.383427	-0.068763	0.793998
O	0.229667	-0.877721	1.220866
H	0.164284	-1.506683	0.416307
H	-0.753315	-0.689494	1.519158
H	0.965600	-1.269197	-3.814368
H	-1.958600	2.319195	3.384843
O	-2.169134	-0.404295	1.731987
H	-2.228198	0.547758	1.954145
O	-0.226271	-2.342522	-0.813095
H	-1.178776	-2.177659	-0.905217
H	-2.591325	-0.542465	0.863581
H	0.176162	-1.951411	-1.611098
O	0.747978	-0.869850	-2.969812
H	1.570416	-0.418225	-2.647794
O	-1.821504	2.216566	2.441259
H	-0.864484	2.189841	2.329016
O	-1.449459	0.757855	-2.318200
H	-1.018357	1.287380	-1.639890
H	-0.722175	0.239811	-2.707977
O	2.896437	0.352673	-2.009618
H	2.937772	0.084914	-1.080324
H	2.698287	1.291719	-1.964603
O	-2.784954	-1.027159	-0.904941
H	-3.639275	-1.247224	-1.280185
H	-2.385230	-0.321043	-1.475894

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	1.389884
B1	F3	1.403245
B1	F2	1.383468
B1	O5	1.505599
O5	H6	1.023320
O5	H7	1.044347
H8	O16	0.959225
H9	O18	0.958999
O10	H14	0.975431
O10	H11	0.979412
O12	H15	0.975566
O12	H13	0.971047
O16	H17	0.992001
O18	H19	0.963950
O20	H22	0.974288
O20	H21	0.962471
O23	H24	0.967983
O23	H25	0.960779
O26	H28	0.992152
O26	H27	0.958698

Total SCF energy

	Value	Units
Total Energy	-934.27060938	Eh
Nuclear Repulsion	950.51506480	Eh
Electronic Energy	-1884.78567418	Eh
One Electron Energy	-3189.13505812	Eh
Two Electron Energy	1304.34938394	Eh
Potential Energy	-1862.88251397	Eh
Kinetic Energy	928.61190459	Eh
Virial Ratio	2.00609372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14054	12.10589	-1.03465
y	-4.69451	5.00948	0.31497
z	-11.64974	10.29282	-1.35692
μ [Debye]			4.41055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27060938	Eh
Dispersion correction	-0.01177484	Eh
Final Single Point Energy	-934.18192425	Eh
Nuclear Repulsion	950.5150648	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.078570	0.350733	1.031329
F	0.978597	1.112492	2.181875
F	0.617751	1.093901	-0.066241
F	2.382287	-0.068114	0.793096
O	0.228893	-0.877515	1.220181
H	0.163548	-1.506772	0.415726
H	-0.754150	-0.690257	1.519577
H	0.966632	-1.269566	-3.814235
H	-1.955810	2.318836	3.384572
O	-2.169408	-0.406027	1.733984
H	-2.228562	0.546353	1.954888
O	-0.226250	-2.342076	-0.813943
H	-1.178747	-2.177228	-0.906191
H	-2.591853	-0.544977	0.865760
H	0.176535	-1.950728	-1.611709
O	0.748542	-0.868979	-2.970395
H	1.572046	-0.420690	-2.646692
O	-1.823020	2.215755	2.440221
H	-0.866247	2.190204	2.323485
O	-1.449198	0.759341	-2.316114
H	-1.017156	1.286371	-1.636545
H	-0.722793	0.241244	-2.707088
O	2.897672	0.352330	-2.009383
H	2.938184	0.085466	-1.079773
H	2.701173	1.291733	-1.965532
O	-2.785277	-1.025646	-0.903061
H	-3.639546	-1.245158	-1.278665
H	-2.384277	-0.320935	-1.474960

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	1.389916
B1	F3	1.403322
B1	F2	1.383484
B1	O5	1.505393
O5	H6	1.023417
O5	H7	1.044546
H8	O16	0.959218
H9	O18	0.959196
O10	H14	0.975490
O10	H11	0.979452
O12	H15	0.975612
O12	H13	0.971048
O16	H17	0.991920
O18	H19	0.964207
O20	H22	0.974140
O20	H21	0.962411
O23	H24	0.968004
O23	H25	0.960736
O26	H28	0.992213
O26	H27	0.958665

Total SCF energy

	Value	Units
Total Energy	-934.27065238	Eh
Nuclear Repulsion	950.61111291	Eh
Electronic Energy	-1884.88176528	Eh
One Electron Energy	-3189.32391829	Eh
Two Electron Energy	1304.44215300	Eh
Potential Energy	-1862.88211851	Eh
Kinetic Energy	928.61146614	Eh
Virial Ratio	2.00609425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12464	12.09534	-1.02929
y	-4.70200	5.01207	0.31007
z	-11.63886	10.28179	-1.35707
μ [Debye]			4.40049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27065238	Eh
Dispersion correction	-0.01177788	Eh
Final Single Point Energy	-934.18193505	Eh
Nuclear Repulsion	950.61111291	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.077017	0.351124	1.029813
F	0.976100	1.114435	2.179643
F	0.616988	1.092601	-0.069691
F	2.381428	-0.066842	0.792721
O	0.227838	-0.877236	1.219231
H	0.162567	-1.506851	0.414830
H	-0.755299	-0.691220	1.520146
H	0.968483	-1.270005	-3.813763
H	-1.951759	2.318001	3.384248
O	-2.169872	-0.408934	1.736572
H	-2.229696	0.543686	1.957488
O	-0.226351	-2.341941	-0.814941
H	-1.178809	-2.177060	-0.907190
H	-2.592630	-0.547594	0.868278
H	0.176942	-1.950472	-1.612485
O	0.749655	-0.869497	-2.970127
H	1.571600	-0.417711	-2.647752
O	-1.825751	2.214299	2.438430
H	-0.869153	2.191257	2.314466
O	-1.448459	0.760701	-2.313709
H	-1.015785	1.282742	-1.630996
H	-0.723083	0.243640	-2.706900
O	2.899566	0.350304	-2.008671
H	2.938108	0.086640	-1.078002
H	2.708097	1.290843	-1.968238
O	-2.785702	-1.023855	-0.900758
H	-3.640132	-1.241956	-1.276536
H	-2.383760	-0.319000	-1.471920

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	1.390107
B1	F3	1.403682
B1	F2	1.383812
B1	O5	1.505275
O5	H6	1.023590
O5	H7	1.044849
H8	O16	0.959174
H9	O18	0.959794
O10	H14	0.975646
O10	H11	0.979728
O12	H15	0.975689
O12	H13	0.971016
O16	H17	0.991781
O18	H19	0.964872
O20	H22	0.973715
O20	H21	0.962201
O23	H24	0.968065
O23	H25	0.960681
O26	H28	0.992272
O26	H27	0.958555

Total SCF energy

	Value	Units
Total Energy	-934.27070327	Eh
Nuclear Repulsion	950.70254665	Eh
Electronic Energy	-1884.97324991	Eh
One Electron Energy	-3189.50468262	Eh
Two Electron Energy	1304.53143271	Eh
Potential Energy	-1862.87901418	Eh
Kinetic Energy	928.60831091	Eh
Virial Ratio	2.00609772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10763	12.08396	-1.02368
y	-4.70249	5.01681	0.31432
z	-11.62611	10.26786	-1.35826
μ [Debye]			4.39633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27070327	Eh
Dispersion correction	-0.01178162	Eh
Final Single Point Energy	-934.18194304	Eh
Nuclear Repulsion	950.70254665	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.077767	0.351081	1.030120
F	0.975993	1.114061	2.180011
F	0.618081	1.092893	-0.069172
F	2.382341	-0.066774	0.793659
O	0.228463	-0.877354	1.218994
H	0.163055	-1.506678	0.414399
H	-0.754669	-0.691105	1.519759
H	0.968044	-1.269960	-3.813168
H	-1.954113	2.318124	3.383072
O	-2.169258	-0.408659	1.735789
H	-2.229522	0.543555	1.958202
O	-0.226550	-2.341732	-0.815145
H	-1.179084	-2.177166	-0.906994
H	-2.592248	-0.546450	0.867484
H	0.176288	-1.949923	-1.612786
O	0.749013	-0.868580	-2.969980
H	1.571789	-0.418953	-2.646490
O	-1.825410	2.214519	2.437935
H	-0.868883	2.191026	2.316864
O	-1.448611	0.760649	-2.313474
H	-1.015155	1.282675	-1.631126
H	-0.723605	0.243464	-2.707509
O	2.899607	0.350438	-2.009184
H	2.937777	0.086413	-1.078620
H	2.708386	1.291006	-1.968715
O	-2.786052	-1.024111	-0.900890
H	-3.640591	-1.242794	-1.276162
H	-2.384707	-0.319569	-1.472686

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	1.390119
B1	F3	1.403581
B1	F2	1.383743
B1	O5	1.505338
O5	H6	1.023572
O5	H7	1.044843
H8	O16	0.959191
H9	O18	0.959470
O10	H14	0.975633
O10	H11	0.979699
O12	H15	0.975717
O12	H13	0.970999
O16	H17	0.991852
O18	H19	0.964445
O20	H22	0.973847
O20	H21	0.962286
O23	H24	0.968047
O23	H25	0.960662
O26	H28	0.992173
O26	H27	0.958587

Total SCF energy

	Value	Units
Total Energy	-934.27070011	Eh
Nuclear Repulsion	950.69068954	Eh
Electronic Energy	-1884.96138965	Eh
One Electron Energy	-3189.48293583	Eh
Two Electron Energy	1304.52154618	Eh
Potential Energy	-1862.88029647	Eh
Kinetic Energy	928.60959636	Eh
Virial Ratio	2.00609632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11520	12.08899	-1.02621
y	-4.70468	5.01612	0.31144
z	-11.62854	10.27174	-1.35680
μ [Debye]			4.39594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27070011	Eh
Dispersion correction	-0.01178106	Eh
Final Single Point Energy	-934.18194695	Eh
Nuclear Repulsion	950.69068954	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF4_orca
B	1.077767	0.351081	1.030120
F	0.975993	1.114061	2.180011
F	0.618081	1.092893	-0.069172
F	2.382341	-0.066774	0.793659
O	0.228463	-0.877354	1.218994
H	0.163055	-1.506678	0.414399
H	-0.754669	-0.691105	1.519759
H	0.968044	-1.269960	-3.813168
H	-1.954113	2.318124	3.383072
O	-2.169258	-0.408659	1.735789
H	-2.229522	0.543555	1.958202
O	-0.226550	-2.341732	-0.815145
H	-1.179084	-2.177166	-0.906994
H	-2.592248	-0.546450	0.867484
H	0.176288	-1.949923	-1.612786
O	0.749013	-0.868580	-2.969980
H	1.571789	-0.418953	-2.646490
O	-1.825410	2.214519	2.437935
H	-0.868883	2.191026	2.316864
O	-1.448611	0.760649	-2.313474
H	-1.015155	1.282675	-1.631126
H	-0.723605	0.243464	-2.707509
O	2.899607	0.350438	-2.009184
H	2.937777	0.086413	-1.078620
H	2.708386	1.291006	-1.968715
O	-2.786052	-1.024111	-0.900890
H	-3.640591	-1.242794	-1.276162
H	-2.384707	-0.319569	-1.472686

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	1.390119
B1	F3	1.403581
B1	F2	1.383743
B1	O5	1.505338
O5	H6	1.023572
O5	H7	1.044843
H8	O16	0.959191
H9	O18	0.959470
O10	H14	0.975633
O10	H11	0.979699
O12	H15	0.975717
O12	H13	0.970999
O16	H17	0.991852
O18	H19	0.964445
O20	H22	0.973847
O20	H21	0.962286
O23	H24	0.968047
O23	H25	0.960662
O26	H28	0.992173
O26	H27	0.958587

Total SCF energy

	Value	Units
Total Energy	-934.27068699	Eh
Nuclear Repulsion	950.69068954	Eh
Electronic Energy	-1884.96137653	Eh
One Electron Energy	-3189.48273066	Eh
Two Electron Energy	1304.52135413	Eh
Potential Energy	-1862.88000083	Eh
Kinetic Energy	928.60931384	Eh
Virial Ratio	2.00609661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11520	12.08909	-1.02612
y	-4.70468	5.01640	0.31172
z	-11.62854	10.27158	-1.35696
μ [Debye]			4.39622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27068699	Eh
Dispersion correction	-0.01178106	Eh
Final Single Point Energy	-934.18193383	Eh
Nuclear Repulsion	950.69068954	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495785
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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