/6H2O/6Agua-BF3/gas CONF46

Title:	/6H2O/6Agua-BF3/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498652
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF46_orca
B	0.856160	0.259464	0.015073
F	-0.139163	0.760529	0.878185
F	0.999334	1.070297	-1.087539
F	2.033321	0.115216	0.729225
O	0.446099	-1.110992	-0.482115
H	0.419601	-1.855142	0.212604
H	-0.371654	-1.146922	-1.118733
H	-1.521784	1.964621	0.325035
H	-1.977329	1.876071	-1.793487
H	1.678566	-0.591988	2.661914
O	-1.513154	-1.126427	-2.034317
H	-1.675875	-0.173049	-2.288257
O	0.449621	-2.897453	1.330538
H	1.171316	-3.522794	1.237410
H	-1.364351	-1.605474	-2.852524
H	0.649891	-2.364719	2.136389
O	-1.694144	1.416513	-2.613227
H	-0.762071	1.639080	-2.690825
O	-2.101987	2.561385	-0.165784
H	-1.686219	3.423937	-0.099721
O	1.109144	-1.122219	3.233189
H	0.337387	-0.566927	3.374284

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	1.514429
B1	F4	1.384387
B1	F3	1.376119
B1	F2	1.409502
O5	H6	1.018379
O5	H7	1.036964
H8	O19	0.966264
H9	O17	0.981510
H10	O21	0.965268
O11	H15	0.959735
O11	H12	0.999947
O13	H16	0.986564
O13	H14	0.959462
O17	H18	0.961414
O19	H20	0.959804
O21	H22	0.961179

Total SCF energy

	Value	Units
Total Energy	-781.68961270	Eh
Nuclear Repulsion	675.82456777	Eh
Electronic Energy	-1457.51418047	Eh
One Electron Energy	-2430.42289305	Eh
Two Electron Energy	972.90871258	Eh
Potential Energy	-1558.69689108	Eh
Kinetic Energy	777.00727838	Eh
Virial Ratio	2.00602611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44009	8.69238	0.25229
y	-4.79168	4.33189	-0.45979
z	-1.23027	1.23120	0.00093
μ [Debye]			1.33307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6896127	Eh
Dispersion correction	-0.00815839	Eh
Final Single Point Energy	-781.62129468	Eh
Nuclear Repulsion	675.82456777	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF46_orca
B	0.854137	0.259730	0.015909
F	-0.140892	0.759581	0.879822
F	0.996169	1.072249	-1.084946
F	2.031729	0.115171	0.729528
O	0.444395	-1.109742	-0.482085
H	0.419770	-1.854926	0.212433
H	-0.373543	-1.146613	-1.118263
H	-1.523720	1.962927	0.324253
H	-1.977145	1.874512	-1.795120
H	1.680271	-0.592978	2.661260
O	-1.512277	-1.126897	-2.036004
H	-1.677997	-0.172853	-2.286482
O	0.447944	-2.897587	1.331697
H	1.168647	-3.524762	1.237309
H	-1.361138	-1.602373	-2.855640
H	0.652169	-2.364480	2.136132
O	-1.693650	1.416530	-2.615525
H	-0.761346	1.638913	-2.691959
O	-2.100733	2.561631	-0.167964
H	-1.684111	3.422375	-0.099231
O	1.111811	-1.122166	3.234316
H	0.342226	-0.565234	3.377881

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	1.513717
B1	F4	1.384512
B1	F3	1.375588
B1	F2	1.409354
O5	H6	1.018951
O5	H7	1.036872
H8	O19	0.966265
H9	O17	0.981418
H10	O21	0.965184
O11	H15	0.959543
O11	H12	1.000201
O13	H16	0.986421
O13	H14	0.960037
O17	H18	0.961503
O19	H20	0.958738
O21	H22	0.960752

Total SCF energy

	Value	Units
Total Energy	-781.68963999	Eh
Nuclear Repulsion	675.85880471	Eh
Electronic Energy	-1457.54844470	Eh
One Electron Energy	-2430.48798365	Eh
Two Electron Energy	972.93953895	Eh
Potential Energy	-1558.69948778	Eh
Kinetic Energy	777.00984779	Eh
Virial Ratio	2.00602282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42154	8.67630	0.25476
y	-4.79633	4.33386	-0.46247
z	-1.23800	1.23879	0.00079
μ [Debye]			1.34206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68963999	Eh
Dispersion correction	-0.00815912	Eh
Final Single Point Energy	-781.62130429	Eh
Nuclear Repulsion	675.85880471	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF46_orca
B	0.851561	0.259964	0.017654
F	-0.143167	0.759047	0.882293
F	0.993538	1.073951	-1.081683
F	2.029326	0.114407	0.731129
O	0.442076	-1.108528	-0.481394
H	0.417185	-1.853891	0.213118
H	-0.374743	-1.146193	-1.119190
H	-1.524960	1.961090	0.323849
H	-1.976208	1.876804	-1.797197
H	1.683459	-0.593027	2.659814
O	-1.512122	-1.126247	-2.037544
H	-1.676211	-0.172615	-2.290571
O	0.446933	-2.897700	1.332063
H	1.167827	-3.525032	1.238446
H	-1.359196	-1.602713	-2.856217
H	0.650407	-2.364663	2.136659
O	-1.693929	1.417153	-2.616948
H	-0.761463	1.638692	-2.694335
O	-2.100603	2.560611	-0.168797
H	-1.682848	3.420469	-0.100049
O	1.117131	-1.122955	3.234258
H	0.348732	-0.565614	3.381968

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	1.513108
B1	F4	1.384689
B1	F3	1.375236
B1	F2	1.409315
O5	H6	1.019084
O5	H7	1.037013
H8	O19	0.966173
H9	O17	0.981301
H10	O21	0.965162
O11	H15	0.959496
O11	H12	1.000181
O13	H16	0.986359
O13	H14	0.960207
O17	H18	0.961541
O19	H20	0.958437
O21	H22	0.960669

Total SCF energy

	Value	Units
Total Energy	-781.68967693	Eh
Nuclear Repulsion	675.90800484	Eh
Electronic Energy	-1457.59768177	Eh
One Electron Energy	-2430.58784188	Eh
Two Electron Energy	972.99016012	Eh
Potential Energy	-1558.70193510	Eh
Kinetic Energy	777.01225817	Eh
Virial Ratio	2.00601975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.39975	8.65725	0.25750
y	-4.79880	4.33472	-0.46408
z	-1.25681	1.25195	-0.00486
μ [Debye]			1.34907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68967693	Eh
Dispersion correction	-0.00815945	Eh
Final Single Point Energy	-781.62130934	Eh
Nuclear Repulsion	675.90800484	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF46_orca
B	0.847585	0.260445	0.021028
F	-0.146143	0.759059	0.887278
F	0.989566	1.075766	-1.077215
F	2.026092	0.113636	0.733574
O	0.438121	-1.107089	-0.479315
H	0.412929	-1.852508	0.214604
H	-0.377559	-1.145075	-1.119235
H	-1.526914	1.958105	0.322365
H	-1.975888	1.876465	-1.800127
H	1.688414	-0.594787	2.656771
O	-1.511408	-1.125534	-2.040836
H	-1.675423	-0.171994	-2.294204
O	0.444938	-2.896754	1.333229
H	1.164579	-3.524960	1.238417
H	-1.354865	-1.601224	-2.859455
H	0.650609	-2.364699	2.137832
O	-1.693540	1.417620	-2.620419
H	-0.761280	1.639828	-2.697659
O	-2.100503	2.558922	-0.171073
H	-1.680646	3.418272	-0.101760
O	1.125505	-1.124349	3.235139
H	0.358569	-0.566132	3.388396

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	1.512664
B1	F4	1.384974
B1	F3	1.375153
B1	F2	1.409433
O5	H6	1.018728
O5	H7	1.037436
H8	O19	0.966161
H9	O17	0.981396
H10	O21	0.965304
O11	H15	0.959648
O11	H12	1.000167
O13	H16	0.986291
O13	H14	0.959956
O17	H18	0.961484
O19	H20	0.958940
O21	H22	0.960877

Total SCF energy

	Value	Units
Total Energy	-781.68972281	Eh
Nuclear Repulsion	675.92891578	Eh
Electronic Energy	-1457.61863860	Eh
One Electron Energy	-2430.62870643	Eh
Two Electron Energy	973.01006783	Eh
Potential Energy	-1558.70134576	Eh
Kinetic Energy	777.01162295	Eh
Virial Ratio	2.00602063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.36992	8.62927	0.25935
y	-4.80340	4.33744	-0.46596
z	-1.28787	1.27571	-0.01216
μ [Debye]			1.35584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68972281	Eh
Dispersion correction	-0.00816051	Eh
Final Single Point Energy	-781.62131359	Eh
Nuclear Repulsion	675.92891578	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF46_orca
B	0.847585	0.260445	0.021028
F	-0.146143	0.759059	0.887278
F	0.989566	1.075766	-1.077215
F	2.026092	0.113636	0.733574
O	0.438121	-1.107089	-0.479315
H	0.412929	-1.852508	0.214604
H	-0.377559	-1.145075	-1.119235
H	-1.526914	1.958105	0.322365
H	-1.975888	1.876465	-1.800127
H	1.688414	-0.594787	2.656771
O	-1.511408	-1.125534	-2.040836
H	-1.675423	-0.171994	-2.294204
O	0.444938	-2.896754	1.333229
H	1.164579	-3.524960	1.238417
H	-1.354865	-1.601224	-2.859455
H	0.650609	-2.364699	2.137832
O	-1.693540	1.417620	-2.620419
H	-0.761280	1.639828	-2.697659
O	-2.100503	2.558922	-0.171073
H	-1.680646	3.418272	-0.101760
O	1.125505	-1.124349	3.235139
H	0.358569	-0.566132	3.388396

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	1.512664
B1	F4	1.384974
B1	F3	1.375153
B1	F2	1.409433
O5	H6	1.018728
O5	H7	1.037436
H8	O19	0.966161
H9	O17	0.981396
H10	O21	0.965304
O11	H15	0.959648
O11	H12	1.000167
O13	H16	0.986291
O13	H14	0.959956
O17	H18	0.961484
O19	H20	0.958940
O21	H22	0.960877

Total SCF energy

	Value	Units
Total Energy	-781.68972023	Eh
Nuclear Repulsion	675.92891578	Eh
Electronic Energy	-1457.61863601	Eh
One Electron Energy	-2430.62860840	Eh
Two Electron Energy	973.00997238	Eh
Potential Energy	-1558.70119403	Eh
Kinetic Energy	777.01147380	Eh
Virial Ratio	2.00602082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.36992	8.62926	0.25935
y	-4.80340	4.33745	-0.46596
z	-1.28787	1.27571	-0.01216
μ [Debye]			1.35582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68972023	Eh
Dispersion correction	-0.00816051	Eh
Final Single Point Energy	-781.62131101	Eh
Nuclear Repulsion	675.92891578	Eh

Report data

This HTML file

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