/6H2O/6Agua-BF3/basicity/water CONF87

Title:	/6H2O/6Agua-BF3/basicity/water CONF87_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498352
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF87_orca
B	0.109762	-1.096377	0.714739
F	1.024929	-2.154839	0.657729
F	-1.124938	-1.575086	1.149124
F	0.583287	-0.114434	1.579778
O	-0.024419	-0.466042	-0.631322
H	-1.057213	0.768807	-0.679145
H	1.274691	0.016583	-1.217080
H	4.129729	-1.893092	-1.179245
H	-0.415763	2.335525	1.824697
H	-3.733308	-0.367647	0.397575
O	2.197415	0.285251	-1.591634
H	2.383309	1.190608	-1.297190
O	-1.733034	1.515079	-0.645845
H	-1.469591	2.106505	0.156749
H	2.912561	-0.362910	-1.148826
H	-2.645431	1.076499	-0.449135
O	-1.030538	2.905909	1.347304
H	-0.489876	3.643355	1.039985
O	3.787549	-1.274066	-0.521470
H	3.221402	-1.807303	0.053033
O	-3.947845	0.398942	-0.147849
H	-4.300329	0.026435	-0.964830
H	-0.384352	-1.083674	-1.283525

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.492383
B1	F2	1.400401
B1	F4	1.391665
B1	F3	1.393677
O5	H23	0.967672
H6	O13	1.007355
H7	O11	1.031452
H8	O19	0.965892
H9	O17	0.964982
H10	O21	0.964973
O11	H12	0.970013
O11	H15	1.061897
O13	H16	1.031269
O13	H14	1.031186
O17	H18	0.964669
O19	H20	0.966911
O21	H22	0.964606

Solvation input


CPCM Dielectric	-0.16674064Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16715487	Eh
Nuclear Repulsion	674.25773661	Eh
Electronic Energy	-1456.42489148	Eh
One Electron Energy	-2412.79922098	Eh
Two Electron Energy	956.37432950	Eh
Potential Energy	-1559.39037259	Eh
Kinetic Energy	777.22321772	Eh
Virial Ratio	2.00636103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97053	1.90831	0.93778
y	10.99495	-9.20626	1.78869
z	-9.75809	6.30835	-3.44973
μ [Debye]			10.16068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16715487	Eh
Dispersion correction	-0.00823672	Eh
Final Single Point Energy	-782.10454277	Eh
CPCM Dielectric	-0.16674064	Eh
Nuclear Repulsion	674.25773661	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF87_orca
B	0.110066	-1.096141	0.716571
F	1.027115	-2.153170	0.660469
F	-1.123419	-1.576102	1.152486
F	0.582796	-0.111933	1.579508
O	-0.025647	-0.467770	-0.630241
H	-1.057135	0.767838	-0.677593
H	1.273287	0.019869	-1.212017
H	4.130780	-1.890953	-1.180995
H	-0.423122	2.335287	1.830180
H	-3.737542	-0.366588	0.397181
O	2.194171	0.288151	-1.591145
H	2.385991	1.189837	-1.289495
O	-1.732302	1.514724	-0.645948
H	-1.469579	2.106484	0.156560
H	2.909474	-0.368408	-1.160621
H	-2.645330	1.077158	-0.449931
O	-1.030420	2.908112	1.345725
H	-0.481713	3.639392	1.037223
O	3.786143	-1.272355	-0.524434
H	3.223112	-1.807661	0.051488
O	-3.948208	0.399411	-0.150687
H	-4.296182	0.025834	-0.969076
H	-0.384339	-1.086996	-1.281596

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.492371
B1	F2	1.400513
B1	F4	1.391689
B1	F3	1.393510
O5	H23	0.967659
H6	O13	1.007319
H7	O11	1.031378
H8	O19	0.965666
H9	O17	0.965213
H10	O21	0.965036
O11	H12	0.969961
O11	H15	1.062111
O13	H16	1.031265
O13	H14	1.031127
O17	H18	0.964895
O19	H20	0.967079
O21	H22	0.964576

Solvation input


CPCM Dielectric	-0.16669093Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16718003	Eh
Nuclear Repulsion	674.25532098	Eh
Electronic Energy	-1456.42250101	Eh
One Electron Energy	-2412.79819521	Eh
Two Electron Energy	956.37569420	Eh
Potential Energy	-1559.39014113	Eh
Kinetic Energy	777.22296110	Eh
Virial Ratio	2.00636139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97107	1.91626	0.94519
y	10.97708	-9.20744	1.76964
z	-9.76830	6.32464	-3.44366
μ [Debye]			10.13021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16718003	Eh
Dispersion correction	-0.00823645	Eh
Final Single Point Energy	-782.10456574	Eh
CPCM Dielectric	-0.16669093	Eh
Nuclear Repulsion	674.25532098	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF87_orca
B	0.110555	-1.095680	0.718077
F	1.027976	-2.152518	0.662606
F	-1.122569	-1.575566	1.154780
F	0.583367	-0.110548	1.579905
O	-0.025595	-0.468556	-0.629297
H	-1.056835	0.767098	-0.677361
H	1.272614	0.018085	-1.213914
H	4.126985	-1.890905	-1.187562
H	-0.424502	2.335171	1.831450
H	-3.739062	-0.366157	0.395940
O	2.194525	0.287996	-1.589505
H	2.381443	1.191643	-1.290909
O	-1.731597	1.514390	-0.646205
H	-1.468864	2.106338	0.156117
H	2.909752	-0.362877	-1.150781
H	-2.644925	1.077378	-0.450376
O	-1.030388	2.908212	1.345492
H	-0.480111	3.638178	1.036510
O	3.787192	-1.274376	-0.526584
H	3.225062	-1.810618	0.049308
O	-3.948266	0.399798	-0.152549
H	-4.294337	0.026073	-0.971692
H	-0.384419	-1.088536	-1.279838

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.492393
B1	F2	1.400587
B1	F4	1.391684
B1	F3	1.393411
O5	H23	0.967643
H6	O13	1.007333
H7	O11	1.031426
H8	O19	0.965639
H9	O17	0.965209
H10	O21	0.965036
O11	H12	0.969884
O11	H15	1.061915
O13	H16	1.031260
O13	H14	1.031092
O17	H18	0.964948
O19	H20	0.967056
O21	H22	0.964588

Solvation input


CPCM Dielectric	-0.16677466Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16716326	Eh
Nuclear Repulsion	674.23648771	Eh
Electronic Energy	-1456.40365097	Eh
One Electron Energy	-2412.75639269	Eh
Two Electron Energy	956.35274171	Eh
Potential Energy	-1559.39042195	Eh
Kinetic Energy	777.22325869	Eh
Virial Ratio	2.00636098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98197	1.91718	0.93521
y	10.97367	-9.20139	1.77228
z	-9.78169	6.33461	-3.44708
μ [Debye]			10.13472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16716326	Eh
Dispersion correction	-0.00823618	Eh
Final Single Point Energy	-782.10456371	Eh
CPCM Dielectric	-0.16677466	Eh
Nuclear Repulsion	674.23648771	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF87_orca
B	0.110704	-1.095635	0.720084
F	1.028295	-2.152333	0.664555
F	-1.122475	-1.575695	1.156336
F	0.583160	-0.110753	1.582337
O	-0.025576	-0.468487	-0.627228
H	-1.056529	0.766838	-0.678054
H	1.271606	0.018957	-1.212802
H	4.129581	-1.892315	-1.187503
H	-0.422072	2.335057	1.829341
H	-3.737535	-0.365985	0.393872
O	2.193010	0.289452	-1.589136
H	2.382051	1.191387	-1.286426
O	-1.731192	1.514262	-0.646691
H	-1.468523	2.105971	0.155816
H	2.908379	-0.364135	-1.154662
H	-2.644542	1.077090	-0.451449
O	-1.030388	2.907200	1.345862
H	-0.482570	3.638798	1.036893
O	3.786397	-1.274285	-0.529491
H	3.223543	-1.809617	0.046328
O	-3.948144	0.400113	-0.153745
H	-4.295201	0.026624	-0.972609
H	-0.383980	-1.088481	-1.278015

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.492359
B1	F2	1.400595
B1	F4	1.391649
B1	F3	1.393379
O5	H23	0.967662
H6	O13	1.007371
H7	O11	1.031397
H8	O19	0.965772
H9	O17	0.964960
H10	O21	0.964959
O11	H12	0.969978
O11	H15	1.061931
O13	H16	1.031236
O13	H14	1.031083
O17	H18	0.964781
O19	H20	0.966929
O21	H22	0.964614

Solvation input


CPCM Dielectric	-0.16682742Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16718065	Eh
Nuclear Repulsion	674.23860978	Eh
Electronic Energy	-1456.40579043	Eh
One Electron Energy	-2412.75809408	Eh
Two Electron Energy	956.35230365	Eh
Potential Energy	-1559.39176645	Eh
Kinetic Energy	777.22458581	Eh
Virial Ratio	2.00635929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97993	1.91925	0.93932
y	10.97267	-9.20235	1.77032
z	-9.79945	6.34687	-3.45257
μ [Debye]			10.14703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16718065	Eh
Dispersion correction	-0.00823686	Eh
Final Single Point Energy	-782.10458252	Eh
CPCM Dielectric	-0.16682742	Eh
Nuclear Repulsion	674.23860978	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF87_orca
B	0.110704	-1.095635	0.720084
F	1.028295	-2.152333	0.664555
F	-1.122475	-1.575695	1.156336
F	0.583160	-0.110753	1.582337
O	-0.025576	-0.468487	-0.627228
H	-1.056529	0.766838	-0.678054
H	1.271606	0.018957	-1.212802
H	4.129581	-1.892315	-1.187503
H	-0.422072	2.335057	1.829341
H	-3.737535	-0.365985	0.393872
O	2.193010	0.289452	-1.589136
H	2.382051	1.191387	-1.286426
O	-1.731192	1.514262	-0.646691
H	-1.468523	2.105971	0.155816
H	2.908379	-0.364135	-1.154662
H	-2.644542	1.077090	-0.451449
O	-1.030388	2.907200	1.345862
H	-0.482570	3.638798	1.036893
O	3.786397	-1.274285	-0.529491
H	3.223543	-1.809617	0.046328
O	-3.948144	0.400113	-0.153745
H	-4.295201	0.026624	-0.972609
H	-0.383980	-1.088481	-1.278015

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.492359
B1	F2	1.400595
B1	F4	1.391649
B1	F3	1.393379
O5	H23	0.967662
H6	O13	1.007371
H7	O11	1.031397
H8	O19	0.965772
H9	O17	0.964960
H10	O21	0.964959
O11	H12	0.969978
O11	H15	1.061931
O13	H16	1.031236
O13	H14	1.031083
O17	H18	0.964781
O19	H20	0.966929
O21	H22	0.964614

Solvation input


CPCM Dielectric	-0.16682727Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-782.16716058	Eh
Nuclear Repulsion	674.23860978	Eh
Electronic Energy	-1456.40577036	Eh
One Electron Energy	-2412.75770083	Eh
Two Electron Energy	956.35193047	Eh
Potential Energy	-1559.39139819	Eh
Kinetic Energy	777.22423762	Eh
Virial Ratio	2.00635971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97993	1.91908	0.93915
y	10.97267	-9.20241	1.77027
z	-9.79945	6.34692	-3.45253
μ [Debye]			10.14677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16716058	Eh
Dispersion correction	-0.00823686	Eh
Final Single Point Energy	-782.10456245	Eh
CPCM Dielectric	-0.16682727	Eh
Nuclear Repulsion	674.23860978	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results