/6H2O/6Agua-BF3/gas CONF47

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.951570	0.439258	0.043680
F	-0.148212	0.713445	0.887810
F	1.057324	1.398095	-0.930389
F	2.095343	0.325739	0.813894
O	0.718647	-0.886912	-0.642861
H	0.718885	-1.708950	-0.052251
H	-0.049477	-0.925084	-1.344000
H	-1.255661	3.131227	-0.711767
H	-2.628039	1.475941	-1.221775
H	1.699260	-0.676006	2.655683
O	-1.097161	-0.970505	-2.343490
H	-1.845754	-0.346801	-2.122865
O	0.738401	-2.897572	0.954039
H	1.499117	-3.473787	0.851054
H	-0.760112	-0.689561	-3.198086
H	0.842729	-2.454330	1.826727
O	-2.975851	0.745431	-1.785448
H	-3.758967	0.412200	-1.345652
O	-1.876763	2.604245	-0.195637
H	-1.307110	2.038836	0.347811
O	1.103419	-1.290826	3.100783
H	0.282176	-0.799563	3.189648

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	O5	1.511396
B1	F4	1.383594
B1	F3	1.370899
B1	F2	1.413243
O5	H6	1.012209
O5	H7	1.040705
H8	O19	0.964297
H9	O17	0.986076
H10	O21	0.964958
O11	H12	0.999036
O11	H15	0.960659
O13	H16	0.984344
O13	H14	0.959853
O17	H18	0.957984
O19	H20	0.969292
O21	H22	0.961081

Total SCF energy

	Value	Units
Total Energy	-781.69040452	Eh
Nuclear Repulsion	672.46297487	Eh
Electronic Energy	-1454.15337939	Eh
One Electron Energy	-2423.82161907	Eh
Two Electron Energy	969.66823968	Eh
Potential Energy	-1558.70613474	Eh
Kinetic Energy	777.01573022	Eh
Virial Ratio	2.00601619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.00016	9.47308	-0.52709
y	-6.56955	5.91259	-0.65697
z	-1.78998	1.62051	-0.16947
μ [Debye]			2.18380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69040452	Eh
Dispersion correction	-0.00798439	Eh
Final Single Point Energy	-781.62272258	Eh
Nuclear Repulsion	672.46297487	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.954473	0.439575	0.043437
F	-0.143789	0.710038	0.891943
F	1.056116	1.401383	-0.928765
F	2.100551	0.326958	0.811286
O	0.721137	-0.886960	-0.643507
H	0.720118	-1.709593	-0.051851
H	-0.047002	-0.923095	-1.344219
H	-1.256258	3.128524	-0.710239
H	-2.628102	1.474241	-1.224698
H	1.694755	-0.676150	2.654391
O	-1.097819	-0.967666	-2.341572
H	-1.848483	-0.345684	-2.123104
O	0.736158	-2.894843	0.954223
H	1.496395	-3.471396	0.851549
H	-0.762644	-0.689498	-3.197370
H	0.841847	-2.450785	1.826290
O	-2.979441	0.745501	-1.788902
H	-3.761090	0.412463	-1.345588
O	-1.875176	2.600918	-0.198681
H	-1.306012	2.036653	0.344682
O	1.103997	-1.293955	3.101283
H	0.284034	-0.802113	3.196319

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	O5	1.511963
B1	F4	1.384113
B1	F3	1.371343
B1	F2	1.413963
O5	H6	1.013303
O5	H7	1.040356
H8	O19	0.960791
H9	O17	0.986320
H10	O21	0.964568
O11	H12	0.999043
O11	H15	0.960266
O13	H16	0.984306
O13	H14	0.959643
O17	H18	0.958341
O19	H20	0.968290
O21	H22	0.960874

Total SCF energy

	Value	Units
Total Energy	-781.69039655	Eh
Nuclear Repulsion	672.39395675	Eh
Electronic Energy	-1454.08435330	Eh
One Electron Energy	-2423.67942051	Eh
Two Electron Energy	969.59506721	Eh
Potential Energy	-1558.71182071	Eh
Kinetic Energy	777.02142416	Eh
Virial Ratio	2.00600881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.02586	9.49391	-0.53196
y	-6.57179	5.91508	-0.65671
z	-1.79063	1.62883	-0.16181
μ [Debye]			2.18717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69039655	Eh
Dispersion correction	-0.00798431	Eh
Final Single Point Energy	-781.62277819	Eh
Nuclear Repulsion	672.39395675	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.958695	0.438994	0.044329
F	-0.138851	0.704982	0.896268
F	1.056896	1.403841	-0.925622
F	2.106499	0.326607	0.810494
O	0.725295	-0.886911	-0.644574
H	0.719915	-1.709908	-0.051181
H	-0.043005	-0.919278	-1.344453
H	-1.256036	3.124762	-0.710531
H	-2.630214	1.473175	-1.230038
H	1.691263	-0.674513	2.652043
O	-1.098237	-0.963576	-2.339204
H	-1.851455	-0.344057	-2.122046
O	0.733212	-2.890081	0.953577
H	1.493087	-3.467310	0.852523
H	-0.766585	-0.688399	-3.197119
H	0.837907	-2.446100	1.826176
O	-2.984782	0.745222	-1.793461
H	-3.764637	0.412992	-1.345926
O	-1.873899	2.595427	-0.202290
H	-1.305688	2.032293	0.341996
O	1.106916	-1.297324	3.100590
H	0.287476	-0.806323	3.205362

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	O5	1.512312
B1	F4	1.384592
B1	F3	1.371633
B1	F2	1.414623
O5	H6	1.014627
O5	H7	1.039790
H8	O19	0.959301
H9	O17	0.986448
H10	O21	0.964650
O11	H12	0.999149
O11	H15	0.960070
O13	H16	0.984637
O13	H14	0.959591
O17	H18	0.958560
O19	H20	0.967590
O21	H22	0.961010

Total SCF energy

	Value	Units
Total Energy	-781.69043013	Eh
Nuclear Repulsion	672.38651374	Eh
Electronic Energy	-1454.07694387	Eh
One Electron Energy	-2423.66825623	Eh
Two Electron Energy	969.59131236	Eh
Potential Energy	-1558.71176722	Eh
Kinetic Energy	777.02133709	Eh
Virial Ratio	2.00600896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.06536	9.52284	-0.54252
y	-6.56232	5.90924	-0.65307
z	-1.79727	1.64864	-0.14863
μ [Debye]			2.19086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69043013	Eh
Dispersion correction	-0.00798539	Eh
Final Single Point Energy	-781.62281373	Eh
Nuclear Repulsion	672.38651374	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.963510	0.437679	0.045987
F	-0.134262	0.699263	0.899602
F	1.059902	1.405302	-0.921358
F	2.111952	0.325510	0.811780
O	0.731469	-0.886862	-0.645967
H	0.720701	-1.710119	-0.050275
H	-0.037241	-0.915531	-1.344357
H	-1.253920	3.118996	-0.713028
H	-2.635402	1.471496	-1.233785
H	1.689780	-0.674839	2.648815
O	-1.098230	-0.957899	-2.336663
H	-1.854311	-0.341318	-2.120763
O	0.727412	-2.882925	0.953659
H	1.485242	-3.462689	0.850900
H	-0.771002	-0.685870	-3.197223
H	0.837220	-2.438356	1.826024
O	-2.991663	0.745260	-1.798284
H	-3.770388	0.412961	-1.348781
O	-1.873078	2.589156	-0.206466
H	-1.307085	2.025383	0.339070
O	1.110882	-1.300226	3.101578
H	0.292296	-0.809859	3.216446

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	O5	1.512300
B1	F4	1.384897
B1	F3	1.371620
B1	F2	1.414987
O5	H6	1.016227
O5	H7	1.038983
H8	O19	0.959527
H9	O17	0.986407
H10	O21	0.965001
O11	H12	0.999221
O11	H15	0.960022
O13	H16	0.985251
O13	H14	0.959683
O17	H18	0.958587
O19	H20	0.967366
O21	H22	0.961113

Total SCF energy

	Value	Units
Total Energy	-781.69049902	Eh
Nuclear Repulsion	672.41554625	Eh
Electronic Energy	-1454.10604527	Eh
One Electron Energy	-2423.72878393	Eh
Two Electron Energy	969.62273866	Eh
Potential Energy	-1558.70861920	Eh
Kinetic Energy	777.01812018	Eh
Virial Ratio	2.00601322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10764	9.55758	-0.55006
y	-6.55121	5.89540	-0.65581
z	-1.81369	1.67497	-0.13872
μ [Debye]			2.20404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69049902	Eh
Dispersion correction	-0.00798712	Eh
Final Single Point Energy	-781.62283915	Eh
Nuclear Repulsion	672.41554625	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.966429	0.436584	0.047634
F	-0.132983	0.696247	0.899333
F	1.065418	1.406105	-0.917227
F	2.113171	0.322667	0.815867
O	0.736242	-0.886153	-0.647468
H	0.719565	-1.709247	-0.050033
H	-0.032993	-0.911720	-1.344179
H	-1.252427	3.112776	-0.715772
H	-2.640067	1.471288	-1.237806
H	1.692583	-0.672544	2.646896
O	-1.097650	-0.953987	-2.335985
H	-1.855629	-0.339759	-2.120541
O	0.722566	-2.877191	0.952973
H	1.478694	-3.459508	0.851195
H	-0.773422	-0.683083	-3.198034
H	0.831598	-2.433796	1.826665
O	-2.997030	0.744822	-1.801455
H	-3.775281	0.412745	-1.351118
O	-1.873524	2.584469	-0.208445
H	-1.308794	2.019533	0.337558
O	1.117913	-1.301829	3.099897
H	0.299412	-0.813910	3.226959

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	O5	1.511882
B1	F4	1.384982
B1	F3	1.371396
B1	F2	1.414752
O5	H6	1.017197
O5	H7	1.038163
H8	O19	0.960339
H9	O17	0.986345
H10	O21	0.965119
O11	H12	0.999112
O11	H15	0.960021
O13	H16	0.985812
O13	H14	0.959782
O17	H18	0.958516
O19	H20	0.967570
O21	H22	0.961329

Total SCF energy

	Value	Units
Total Energy	-781.69060570	Eh
Nuclear Repulsion	672.50659275	Eh
Electronic Energy	-1454.19719845	Eh
One Electron Energy	-2423.91902938	Eh
Two Electron Energy	969.72183093	Eh
Potential Energy	-1558.70935485	Eh
Kinetic Energy	777.01874915	Eh
Virial Ratio	2.00601254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13794	9.57998	-0.55796
y	-6.54118	5.88210	-0.65908
z	-1.82512	1.69956	-0.12556
μ [Debye]			2.21804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6906057	Eh
Dispersion correction	-0.00798831	Eh
Final Single Point Energy	-781.62284954	Eh
Nuclear Repulsion	672.50659275	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.966337	0.437154	0.047669
F	-0.134239	0.697790	0.896920
F	1.067984	1.406388	-0.916993
F	2.111818	0.322448	0.817675
O	0.737137	-0.885314	-0.647754
H	0.720010	-1.708109	-0.049908
H	-0.032260	-0.911665	-1.343718
H	-1.251678	3.109897	-0.717080
H	-2.642575	1.470669	-1.236765
H	1.695912	-0.675196	2.646940
O	-1.097086	-0.953292	-2.337082
H	-1.855152	-0.339679	-2.121351
O	0.719267	-2.875466	0.953875
H	1.472862	-3.460684	0.849727
H	-0.772402	-0.681019	-3.198522
H	0.833485	-2.431507	1.826724
O	-2.998258	0.744818	-1.801825
H	-3.777251	0.411639	-1.353785
O	-1.874141	2.583850	-0.208346
H	-1.309718	2.017853	0.337337
O	1.120643	-1.302133	3.102221
H	0.303097	-0.813936	3.230955

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	O5	1.511644
B1	F4	1.384989
B1	F3	1.371247
B1	F2	1.414364
O5	H6	1.017204
O5	H7	1.037802
H8	O19	0.960727
H9	O17	0.986237
H10	O21	0.965021
O11	H12	0.998862
O11	H15	0.960016
O13	H16	0.985906
O13	H14	0.959808
O17	H18	0.958425
O19	H20	0.967830
O21	H22	0.960880

Total SCF energy

	Value	Units
Total Energy	-781.69061728	Eh
Nuclear Repulsion	672.47026317	Eh
Electronic Energy	-1454.16088045	Eh
One Electron Energy	-2423.84016730	Eh
Two Electron Energy	969.67928685	Eh
Potential Energy	-1558.71084481	Eh
Kinetic Energy	777.02022753	Eh
Virial Ratio	2.00601064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13611	9.58228	-0.55383
y	-6.55038	5.88366	-0.66672
z	-1.82670	1.70016	-0.12654
μ [Debye]			2.22643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69061728	Eh
Dispersion correction	-0.00798704	Eh
Final Single Point Energy	-781.62284592	Eh
Nuclear Repulsion	672.47026317	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.966844	0.438489	0.047756
F	-0.134478	0.699628	0.895651
F	1.070527	1.408008	-0.916453
F	2.111532	0.322338	0.819012
O	0.737708	-0.883916	-0.648043
H	0.719583	-1.706527	-0.049876
H	-0.031582	-0.910394	-1.343556
H	-1.251458	3.106857	-0.718115
H	-2.644827	1.469382	-1.236575
H	1.698865	-0.675937	2.646954
O	-1.096559	-0.952409	-2.338517
H	-1.855411	-0.340022	-2.123180
O	0.715656	-2.873453	0.954271
H	1.466439	-3.462104	0.849601
H	-0.771137	-0.678759	-3.199237
H	0.832238	-2.430337	1.827166
O	-3.000078	0.744506	-1.803112
H	-3.779540	0.410373	-1.356568
O	-1.874574	2.582372	-0.209086
H	-1.310402	2.015942	0.336434
O	1.125404	-1.303936	3.103046
H	0.309048	-0.815594	3.239344

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	O5	1.511752
B1	F4	1.385149
B1	F3	1.371283
B1	F2	1.414224
O5	H6	1.017262
O5	H7	1.037423
H8	O19	0.960452
H9	O17	0.986211
H10	O21	0.965018
O11	H12	0.998621
O11	H15	0.960012
O13	H16	0.985844
O13	H14	0.959761
O17	H18	0.958440
O19	H20	0.967846
O21	H22	0.960985

Total SCF energy

	Value	Units
Total Energy	-781.69061219	Eh
Nuclear Repulsion	672.38610122	Eh
Electronic Energy	-1454.07671341	Eh
One Electron Energy	-2423.67213109	Eh
Two Electron Energy	969.59541767	Eh
Potential Energy	-1558.71119938	Eh
Kinetic Energy	777.02058718	Eh
Virial Ratio	2.00601017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14255	9.58892	-0.55363
y	-6.56326	5.89045	-0.67281
z	-1.82448	1.70470	-0.11978
μ [Debye]			2.23551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69061219	Eh
Dispersion correction	-0.00798431	Eh
Final Single Point Energy	-781.62284228	Eh
Nuclear Repulsion	672.38610122	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.967528	0.441096	0.048290
F	-0.133816	0.703647	0.895548
F	1.073323	1.410535	-0.915856
F	2.111746	0.322665	0.820185
O	0.737043	-0.881471	-0.647669
H	0.717207	-1.703716	-0.049238
H	-0.031447	-0.907846	-1.343416
H	-1.253232	3.103434	-0.719585
H	-2.646932	1.468129	-1.239527
H	1.703350	-0.677591	2.645997
O	-1.095471	-0.951504	-2.341425
H	-1.855589	-0.341081	-2.126352
O	0.710059	-2.871029	0.955233
H	1.456271	-3.465283	0.849854
H	-0.768378	-0.674909	-3.200582
H	0.830170	-2.429234	1.828217
O	-3.002435	0.743110	-1.805780
H	-3.782263	0.409035	-1.359765
O	-1.876026	2.579395	-0.210252
H	-1.311230	2.013599	0.335258
O	1.134422	-1.307080	3.105831
H	0.319499	-0.819398	3.251957

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	O5	1.512173
B1	F4	1.385310
B1	F3	1.371343
B1	F2	1.414121
O5	H6	1.017153
O5	H7	1.036984
H8	O19	0.960161
H9	O17	0.986244
H10	O21	0.965082
O11	H12	0.998325
O11	H15	0.960024
O13	H16	0.985754
O13	H14	0.959726
O17	H18	0.958471
O19	H20	0.967833
O21	H22	0.960878

Total SCF energy

	Value	Units
Total Energy	-781.69058297	Eh
Nuclear Repulsion	672.18315830	Eh
Electronic Energy	-1453.87374127	Eh
One Electron Energy	-2423.26383323	Eh
Two Electron Energy	969.39009195	Eh
Potential Energy	-1558.71099273	Eh
Kinetic Energy	777.02040977	Eh
Virial Ratio	2.00601036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.15384	9.59842	-0.55542
y	-6.58435	5.90691	-0.67744
z	-1.82589	1.71155	-0.11434
μ [Debye]			2.24556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69058297	Eh
Dispersion correction	-0.00797911	Eh
Final Single Point Energy	-781.62283806	Eh
Nuclear Repulsion	672.1831583	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.967803	0.443202	0.049591
F	-0.132531	0.706937	0.897657
F	1.074175	1.412265	-0.914824
F	2.112237	0.322931	0.820818
O	0.735308	-0.879427	-0.646389
H	0.714301	-1.701570	-0.048274
H	-0.031759	-0.905612	-1.343429
H	-1.254785	3.102435	-0.720892
H	-2.648799	1.465590	-1.240337
H	1.707838	-0.678115	2.645164
O	-1.094148	-0.950100	-2.344111
H	-1.855763	-0.341399	-2.129890
O	0.704713	-2.869648	0.956423
H	1.447060	-3.468365	0.849239
H	-0.765676	-0.671753	-3.202201
H	0.828959	-2.429684	1.829615
O	-3.003890	0.742116	-1.808754
H	-3.784002	0.407113	-1.363991
O	-1.877313	2.577331	-0.212360
H	-1.312442	2.011841	0.333541
O	1.142819	-1.309673	3.106941
H	0.329697	-0.821913	3.263391

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	O5	1.512544
B1	F4	1.385274
B1	F3	1.371311
B1	F2	1.414039
O5	H6	1.016908
O5	H7	1.036794
H8	O19	0.960146
H9	O17	0.986206
H10	O21	0.965065
O11	H12	0.998231
O11	H15	0.960047
O13	H16	0.985632
O13	H14	0.959703
O17	H18	0.958445
O19	H20	0.967918
O21	H22	0.961017

Total SCF energy

	Value	Units
Total Energy	-781.69056259	Eh
Nuclear Repulsion	672.03098326	Eh
Electronic Energy	-1453.72154585	Eh
One Electron Energy	-2422.96369374	Eh
Two Electron Energy	969.24214789	Eh
Potential Energy	-1558.71075056	Eh
Kinetic Energy	777.02018797	Eh
Virial Ratio	2.00601062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.16126	9.60375	-0.55751
y	-6.60161	5.92091	-0.68070
z	-1.83205	1.72298	-0.10907
μ [Debye]			2.25356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69056259	Eh
Dispersion correction	-0.00797456	Eh
Final Single Point Energy	-781.62284139	Eh
Nuclear Repulsion	672.03098326	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF47_orca
B	0.967803	0.443202	0.049591
F	-0.132531	0.706937	0.897657
F	1.074175	1.412265	-0.914824
F	2.112237	0.322931	0.820818
O	0.735308	-0.879427	-0.646389
H	0.714301	-1.701570	-0.048274
H	-0.031759	-0.905612	-1.343429
H	-1.254785	3.102435	-0.720892
H	-2.648799	1.465590	-1.240337
H	1.707838	-0.678115	2.645164
O	-1.094148	-0.950100	-2.344111
H	-1.855763	-0.341399	-2.129890
O	0.704713	-2.869648	0.956423
H	1.447060	-3.468365	0.849239
H	-0.765676	-0.671753	-3.202201
H	0.828959	-2.429684	1.829615
O	-3.003890	0.742116	-1.808754
H	-3.784002	0.407113	-1.363991
O	-1.877313	2.577331	-0.212360
H	-1.312442	2.011841	0.333541
O	1.142819	-1.309673	3.106941
H	0.329697	-0.821913	3.263391

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	O5	1.512544
B1	F4	1.385274
B1	F3	1.371311
B1	F2	1.414039
O5	H6	1.016908
O5	H7	1.036794
H8	O19	0.960146
H9	O17	0.986206
H10	O21	0.965065
O11	H12	0.998231
O11	H15	0.960047
O13	H16	0.985632
O13	H14	0.959703
O17	H18	0.958445
O19	H20	0.967918
O21	H22	0.961017

Total SCF energy

	Value	Units
Total Energy	-781.69056048	Eh
Nuclear Repulsion	672.03098326	Eh
Electronic Energy	-1453.72154374	Eh
One Electron Energy	-2422.96335853	Eh
Two Electron Energy	969.24181478	Eh
Potential Energy	-1558.71059538	Eh
Kinetic Energy	777.02003490	Eh
Virial Ratio	2.00601082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.16126	9.60378	-0.55748
y	-6.60161	5.92091	-0.68070
z	-1.83205	1.72297	-0.10908
μ [Debye]			2.25353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69056048	Eh
Dispersion correction	-0.00797456	Eh
Final Single Point Energy	-781.62283929	Eh
Nuclear Repulsion	672.03098326	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498654
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