/6H2O/6Agua-BF3/gas CONF54

Title:	/6H2O/6Agua-BF3/gas CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498660
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF54_orca
B	-0.249764	0.796061	0.082509
F	-1.312022	0.529798	0.936425
F	-0.226719	2.131618	-0.287544
F	0.961206	0.430210	0.659657
O	-0.480172	-0.025246	-1.170364
H	-0.499806	-1.047386	-1.011518
H	0.141975	0.212895	-1.937663
H	2.882789	1.956011	-0.730316
H	-1.866509	-3.484529	1.911044
H	-1.004642	-0.307224	2.595797
O	1.167034	0.681549	-2.995559
H	1.733594	1.331201	-2.515912
O	-0.486552	-2.497728	-0.748073
H	-0.729978	-2.741204	0.188814
H	0.755836	1.166493	-3.714467
H	0.380987	-2.881437	-0.895110
O	-0.981804	-3.161649	1.731431
H	-0.844526	-2.399077	2.340541
O	2.416622	2.462634	-1.401241
H	1.603990	2.736979	-0.957246
O	-0.665162	-0.952150	3.231465
H	0.266061	-0.734723	3.308925

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	F3	1.386067
B1	F2	1.388690
B1	O5	1.515693
B1	F4	1.390466
O5	H6	1.034595
O5	H7	1.016133
H8	O19	0.961311
H9	O17	0.958757
H10	O21	0.967083
O11	H15	0.959731
O11	H12	0.986458
O13	H14	0.998145
O13	H16	0.959936
O17	H18	0.985584
O19	H20	0.965799
O21	H22	0.959401

Total SCF energy

	Value	Units
Total Energy	-781.69024505	Eh
Nuclear Repulsion	670.49214039	Eh
Electronic Energy	-1452.18238543	Eh
One Electron Energy	-2419.84959741	Eh
Two Electron Energy	967.66721198	Eh
Potential Energy	-1558.71291591	Eh
Kinetic Energy	777.02267086	Eh
Virial Ratio	2.00600700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17549	-2.52229	0.65320
y	-9.55899	8.96128	-0.59772
z	-2.74360	2.31734	-0.42627
μ [Debye]			2.49775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69024505	Eh
Dispersion correction	-0.00797699	Eh
Final Single Point Energy	-781.62185961	Eh
Nuclear Repulsion	670.49214039	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF54_orca
B	-0.250471	0.796075	0.081724
F	-1.313705	0.531211	0.934632
F	-0.224976	2.131725	-0.287946
F	0.959546	0.428438	0.660242
O	-0.481230	-0.024719	-1.171024
H	-0.499756	-1.046937	-1.011239
H	0.141616	0.213250	-1.937996
H	2.883213	1.954647	-0.729502
H	-1.864786	-3.485592	1.911793
H	-1.005971	-0.306503	2.595846
O	1.166297	0.682040	-2.995863
H	1.732445	1.331546	-2.515446
O	-0.485429	-2.496663	-0.747338
H	-0.728985	-2.742663	0.188903
H	0.754522	1.167784	-3.714016
H	0.380539	-2.882765	-0.897219
O	-0.980410	-3.161821	1.731888
H	-0.843574	-2.398566	2.340076
O	2.418284	2.461682	-1.400278
H	1.605340	2.735846	-0.957402
O	-0.666056	-0.951337	3.231879
H	0.265987	-0.733582	3.309883

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	F3	1.386098
B1	F2	1.388550
B1	O5	1.515365
B1	F4	1.390677
O5	H6	1.034797
O5	H7	1.016274
H8	O19	0.960825
H9	O17	0.958809
H10	O21	0.967415
O11	H15	0.959817
O11	H12	0.986500
O13	H14	0.998190
O13	H16	0.959916
O17	H18	0.985482
O19	H20	0.965496
O21	H22	0.960316

Total SCF energy

	Value	Units
Total Energy	-781.69024785	Eh
Nuclear Repulsion	670.48644122	Eh
Electronic Energy	-1452.17668906	Eh
One Electron Energy	-2419.84204607	Eh
Two Electron Energy	967.66535701	Eh
Potential Energy	-1558.71169448	Eh
Kinetic Energy	777.02144663	Eh
Virial Ratio	2.00600859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17889	-2.52779	0.65110
y	-9.56117	8.95854	-0.60262
z	-2.74020	2.31226	-0.42793
μ [Debye]			2.50364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69024785	Eh
Dispersion correction	-0.00797638	Eh
Final Single Point Energy	-781.62186787	Eh
Nuclear Repulsion	670.48644122	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF54_orca
B	-0.251799	0.795782	0.080700
F	-1.316238	0.532587	0.932475
F	-0.223190	2.131608	-0.288595
F	0.957219	0.426090	0.660485
O	-0.482682	-0.024427	-1.172087
H	-0.499386	-1.046851	-1.011856
H	0.140250	0.214012	-1.938960
H	2.884639	1.952359	-0.729346
H	-1.861804	-3.487924	1.912480
H	-1.007377	-0.305540	2.595989
O	1.164935	0.682772	-2.996267
H	1.733125	1.330199	-2.515473
O	-0.485038	-2.495748	-0.746643
H	-0.726630	-2.740072	0.190547
H	0.753080	1.170697	-3.712945
H	0.379690	-2.883530	-0.899086
O	-0.978080	-3.162482	1.732411
H	-0.842516	-2.398789	2.340232
O	2.419162	2.459689	-1.399391
H	1.607177	2.734704	-0.955488
O	-0.667013	-0.950359	3.231846
H	0.264920	-0.731681	3.310575

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	F3	1.386228
B1	F2	1.388461
B1	O5	1.515099
B1	F4	1.390880
O5	H6	1.035038
O5	H7	1.016362
H8	O19	0.960736
H9	O17	0.958804
H10	O21	0.967447
O11	H15	0.959856
O11	H12	0.986491
O13	H14	0.998191
O13	H16	0.959879
O17	H18	0.985419
O19	H20	0.965403
O21	H22	0.960478

Total SCF energy

	Value	Units
Total Energy	-781.69023920	Eh
Nuclear Repulsion	670.50950635	Eh
Electronic Energy	-1452.19974555	Eh
One Electron Energy	-2419.89302596	Eh
Two Electron Energy	967.69328041	Eh
Potential Energy	-1558.71122860	Eh
Kinetic Energy	777.02098940	Eh
Virial Ratio	2.00600917

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.19018	-2.53603	0.65414
y	-9.55806	8.95439	-0.60367
z	-2.73214	2.30570	-0.42645
μ [Debye]			2.50877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6902392	Eh
Dispersion correction	-0.00797656	Eh
Final Single Point Energy	-781.62186609	Eh
Nuclear Repulsion	670.50950635	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF54_orca
B	-0.254409	0.795622	0.079513
F	-1.321216	0.535053	0.929035
F	-0.220585	2.131813	-0.289057
F	0.952712	0.422375	0.661570
O	-0.484917	-0.023801	-1.173490
H	-0.499557	-1.046482	-1.012435
H	0.138283	0.215240	-1.940125
H	2.887785	1.946605	-0.728413
H	-1.855140	-3.491602	1.913625
H	-1.010336	-0.303926	2.596219
O	1.162728	0.684492	-2.996843
H	1.732564	1.330043	-2.515588
O	-0.484067	-2.494248	-0.746173
H	-0.723872	-2.739648	0.191249
H	0.750034	1.174894	-3.711344
H	0.379157	-2.883716	-0.902369
O	-0.972945	-3.162251	1.733230
H	-0.840413	-2.398159	2.341042
O	2.422397	2.455652	-1.397433
H	1.610537	2.730523	-0.952968
O	-0.668700	-0.947953	3.231864
H	0.262413	-0.727430	3.310504

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	F3	1.386504
B1	F2	1.388402
B1	O5	1.514795
B1	F4	1.391131
O5	H6	1.035389
O5	H7	1.016488
H8	O19	0.960886
H9	O17	0.958792
H10	O21	0.967228
O11	H15	0.959855
O11	H12	0.986436
O13	H14	0.998242
O13	H16	0.959812
O17	H18	0.985310
O19	H20	0.965515
O21	H22	0.960097

Total SCF energy

	Value	Units
Total Energy	-781.69022308	Eh
Nuclear Repulsion	670.53763813	Eh
Electronic Energy	-1452.22786122	Eh
One Electron Energy	-2419.95425935	Eh
Two Electron Energy	967.72639813	Eh
Potential Energy	-1558.71102358	Eh
Kinetic Energy	777.02080049	Eh
Virial Ratio	2.00600939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.20897	-2.55462	0.65435
y	-9.55882	8.94864	-0.61018
z	-2.72415	2.29838	-0.42576
μ [Debye]			2.51852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69022308	Eh
Dispersion correction	-0.0079766	Eh
Final Single Point Energy	-781.62186547	Eh
Nuclear Repulsion	670.53763813	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF54_orca
B	-0.257345	0.795650	0.078944
F	-1.327005	0.537488	0.925595
F	-0.218733	2.132157	-0.289048
F	0.947521	0.419410	0.663957
O	-0.486810	-0.023251	-1.174576
H	-0.500873	-1.046124	-1.013229
H	0.136519	0.216331	-1.940955
H	2.891777	1.938583	-0.728009
H	-1.846600	-3.494453	1.915250
H	-1.015691	-0.302850	2.596201
O	1.159783	0.686444	-2.998145
H	1.731985	1.328853	-2.515484
O	-0.483831	-2.493321	-0.746710
H	-0.720847	-2.738701	0.191469
H	0.746554	1.180630	-3.709724
H	0.379217	-2.882141	-0.905215
O	-0.965814	-3.161855	1.733987
H	-0.835841	-2.396735	2.341081
O	2.425974	2.449898	-1.395150
H	1.614634	2.724055	-0.949013
O	-0.671245	-0.945211	3.231756
H	0.259140	-0.721758	3.308639

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	F3	1.386780
B1	F2	1.388394
B1	O5	1.514782
B1	F4	1.391222
O5	H6	1.035616
O5	H7	1.016502
H8	O19	0.960985
H9	O17	0.958781
H10	O21	0.967058
O11	H15	0.959856
O11	H12	0.986441
O13	H14	0.998282
O13	H16	0.959769
O17	H18	0.985325
O19	H20	0.965646
O21	H22	0.959926

Total SCF energy

	Value	Units
Total Energy	-781.69021009	Eh
Nuclear Repulsion	670.55949210	Eh
Electronic Energy	-1452.24970218	Eh
One Electron Energy	-2419.99631749	Eh
Two Electron Energy	967.74661531	Eh
Potential Energy	-1558.71027678	Eh
Kinetic Energy	777.02006670	Eh
Virial Ratio	2.00601033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23389	-2.57701	0.65688
y	-9.55968	8.94658	-0.61310
z	-2.72016	2.29594	-0.42422
μ [Debye]			2.52566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69021009	Eh
Dispersion correction	-0.00797768	Eh
Final Single Point Energy	-781.6218681	Eh
Nuclear Repulsion	670.5594921	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF54_orca
B	-0.257345	0.795650	0.078944
F	-1.327005	0.537488	0.925595
F	-0.218733	2.132157	-0.289048
F	0.947521	0.419410	0.663957
O	-0.486810	-0.023251	-1.174576
H	-0.500873	-1.046124	-1.013229
H	0.136519	0.216331	-1.940955
H	2.891777	1.938583	-0.728009
H	-1.846600	-3.494453	1.915250
H	-1.015691	-0.302850	2.596201
O	1.159783	0.686444	-2.998145
H	1.731985	1.328853	-2.515484
O	-0.483831	-2.493321	-0.746710
H	-0.720847	-2.738701	0.191469
H	0.746554	1.180630	-3.709724
H	0.379217	-2.882141	-0.905215
O	-0.965814	-3.161855	1.733987
H	-0.835841	-2.396735	2.341081
O	2.425974	2.449898	-1.395150
H	1.614634	2.724055	-0.949013
O	-0.671245	-0.945211	3.231756
H	0.259140	-0.721758	3.308639

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	F3	1.386780
B1	F2	1.388394
B1	O5	1.514782
B1	F4	1.391222
O5	H6	1.035616
O5	H7	1.016502
H8	O19	0.960985
H9	O17	0.958781
H10	O21	0.967058
O11	H15	0.959856
O11	H12	0.986441
O13	H14	0.998282
O13	H16	0.959769
O17	H18	0.985325
O19	H20	0.965646
O21	H22	0.959926

Total SCF energy

	Value	Units
Total Energy	-781.69020680	Eh
Nuclear Repulsion	670.55949210	Eh
Electronic Energy	-1452.24969890	Eh
One Electron Energy	-2419.99622643	Eh
Two Electron Energy	967.74652752	Eh
Potential Energy	-1558.71006828	Eh
Kinetic Energy	777.01986148	Eh
Virial Ratio	2.00601059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23389	-2.57703	0.65685
y	-9.55968	8.94660	-0.61308
z	-2.72016	2.29592	-0.42424
μ [Debye]			2.52561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6902068	Eh
Dispersion correction	-0.00797768	Eh
Final Single Point Energy	-781.62186482	Eh
Nuclear Repulsion	670.5594921	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

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