/6H2O/6Agua-BF3/water CONF99

Title:	/6H2O/6Agua-BF3/water CONF99_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498211
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/water CONF99_orca
B	0.428721	0.823527	0.328765
F	1.006275	1.985616	-0.151289
F	1.393882	-0.047117	0.820758
F	-0.485542	1.133635	1.347332
O	-0.339924	0.183876	-0.787614
H	-0.622178	-0.810216	-0.618932
H	0.093695	0.264168	-1.724997
H	3.351142	0.096071	-1.537278
H	-3.104577	0.350653	3.119827
H	-2.686705	-1.539825	2.098239
O	0.740143	0.391496	-3.048043
H	0.458324	1.230124	-3.431457
O	-0.993848	-2.180688	-0.382170
H	-1.700051	-2.220353	0.322023
H	1.695805	0.516900	-2.829804
H	-0.224327	-2.612185	0.004764
O	-2.323482	-0.210716	3.145858
H	-1.671019	0.262729	2.614734
O	3.293565	0.738939	-2.252575
H	3.244038	1.587967	-1.800435
O	-2.861473	-2.282239	1.475702
H	-2.669857	-3.077170	1.983427

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	F2	1.383644
B1	F3	1.389825
B1	O5	1.498756
B1	F4	1.403397
O5	H6	1.047062
O5	H7	1.035934
H8	O19	0.963454
H9	O17	0.962248
H10	O21	0.984518
O11	H15	0.988253
O11	H12	0.964223
O13	H16	0.963364
O13	H14	0.998090
O17	H18	0.965376
O19	H20	0.963188
O21	H22	0.962505

Solvation input


CPCM Dielectric	-0.06627399Eh
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	-781.72634835	Eh
Nuclear Repulsion	653.23717531	Eh
Electronic Energy	-1434.96352366	Eh
One Electron Energy	-2385.83224687	Eh
Two Electron Energy	950.86872321	Eh
Potential Energy	-1558.66830052	Eh
Kinetic Energy	776.94195216	Eh
Virial Ratio	2.00615798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61722	5.69184	0.07463
y	-9.43595	8.76636	-0.66960
z	-4.29832	4.07992	-0.21840
μ [Debye]			1.80025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72634835	Eh
Dispersion correction	-0.00760049	Eh
Final Single Point Energy	-781.66319471	Eh
CPCM Dielectric	-0.06627399	Eh
Nuclear Repulsion	653.23717531	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF99_orca
B	0.428962	0.822030	0.327865
F	1.006207	1.985522	-0.150862
F	1.395499	-0.048505	0.817367
F	-0.483901	1.130282	1.347021
O	-0.339829	0.183477	-0.788413
H	-0.622555	-0.810820	-0.619878
H	0.093351	0.264176	-1.725801
H	3.355853	0.100655	-1.535343
H	-3.103741	0.352581	3.120069
H	-2.688057	-1.541150	2.099971
O	0.741787	0.389343	-3.048251
H	0.455557	1.225655	-3.433243
O	-0.996088	-2.180928	-0.381240
H	-1.699566	-2.216450	0.325678
H	1.696479	0.520889	-2.828870
H	-0.225861	-2.612950	0.005094
O	-2.323808	-0.211012	3.146724
H	-1.670055	0.260749	2.615121
O	3.295126	0.740981	-2.252797
H	3.244500	1.590541	-1.801492
O	-2.863008	-2.281859	1.475586
H	-2.674251	-3.078008	1.982525

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	F2	1.384234
B1	F3	1.389834
B1	O5	1.498288
B1	F4	1.402504
O5	H6	1.047361
O5	H7	1.035786
H8	O19	0.963559
H9	O17	0.962623
H10	O21	0.984436
O11	H15	0.988367
O11	H12	0.964139
O13	H16	0.963923
O13	H14	0.997936
O17	H18	0.965688
O19	H20	0.963323
O21	H22	0.962533

Solvation input


CPCM Dielectric	-0.06632653Eh
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	-781.72631167	Eh
Nuclear Repulsion	653.21960714	Eh
Electronic Energy	-1434.94591881	Eh
One Electron Energy	-2385.79857206	Eh
Two Electron Energy	950.85265326	Eh
Potential Energy	-1558.66649600	Eh
Kinetic Energy	776.94018434	Eh
Virial Ratio	2.00616023

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62496	5.69485	0.06989
y	-9.41882	8.75684	-0.66198
z	-4.28840	4.07411	-0.21429
μ [Debye]			1.77750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72631167	Eh
Dispersion correction	-0.00759971	Eh
Final Single Point Energy	-781.6631486	Eh
CPCM Dielectric	-0.06632653	Eh
Nuclear Repulsion	653.21960714	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF99_orca
B	0.429193	0.820276	0.326403
F	1.007404	1.984351	-0.152340
F	1.396240	-0.050476	0.814718
F	-0.482049	1.128397	1.345269
O	-0.339885	0.182567	-0.789223
H	-0.624835	-0.810985	-0.618060
H	0.094115	0.260321	-1.726326
H	3.360862	0.108481	-1.535846
H	-3.102098	0.352527	3.122421
H	-2.690931	-1.540518	2.099198
O	0.742333	0.388459	-3.049128
H	0.458446	1.226853	-3.430886
O	-0.998241	-2.181400	-0.380000
H	-1.705245	-2.219429	0.323323
H	1.697877	0.515651	-2.829961
H	-0.228844	-2.612488	0.010298
O	-2.322313	-0.212006	3.147816
H	-1.668976	0.260234	2.615660
O	3.296906	0.747306	-2.254596
H	3.245194	1.596290	-1.802009
O	-2.865619	-2.282007	1.475813
H	-2.676943	-3.077202	1.984287

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	F2	1.385133
B1	F3	1.389907
B1	O5	1.497590
B1	F4	1.401210
O5	H6	1.047683
O5	H7	1.035647
H8	O19	0.963737
H9	O17	0.963020
H10	O21	0.984343
O11	H15	0.988573
O11	H12	0.963969
O13	H16	0.964438
O13	H14	0.997980
O17	H18	0.965945
O19	H20	0.963474
O21	H22	0.962538

Solvation input


CPCM Dielectric	-0.06624812Eh
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	-781.72637009	Eh
Nuclear Repulsion	653.16643347	Eh
Electronic Energy	-1434.89280356	Eh
One Electron Energy	-2385.69647990	Eh
Two Electron Energy	950.80367634	Eh
Potential Energy	-1558.66543360	Eh
Kinetic Energy	776.93906351	Eh
Virial Ratio	2.00616175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63397	5.69669	0.06272
y	-9.40633	8.74200	-0.66433
z	-4.26816	4.06582	-0.20234
μ [Debye]			1.77236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72637009	Eh
Dispersion correction	-0.00759816	Eh
Final Single Point Energy	-781.66319966	Eh
CPCM Dielectric	-0.06624812	Eh
Nuclear Repulsion	653.16643347	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF99_orca
B	0.429218	0.818603	0.325817
F	1.007145	1.983143	-0.152991
F	1.396610	-0.051926	0.814170
F	-0.481986	1.126308	1.344453
O	-0.339364	0.181319	-0.790257
H	-0.625266	-0.811957	-0.619258
H	0.095380	0.258918	-1.726944
H	3.360258	0.112929	-1.536510
H	-3.101169	0.352078	3.122510
H	-2.691933	-1.540938	2.101518
O	0.745421	0.386639	-3.049171
H	0.457928	1.222504	-3.434000
O	-1.001342	-2.180908	-0.378801
H	-1.706742	-2.218139	0.326366
H	1.700067	0.519040	-2.829825
H	-0.231972	-2.613402	0.009290
O	-2.321523	-0.212209	3.149827
H	-1.668014	0.259085	2.617380
O	3.299802	0.751895	-2.255392
H	3.248483	1.600725	-1.802449
O	-2.868646	-2.281119	1.477179
H	-2.679770	-3.077378	1.983916

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	F2	1.385428
B1	F3	1.390020
B1	O5	1.497488
B1	F4	1.400926
O5	H6	1.047653
O5	H7	1.035571
H8	O19	0.963703
H9	O17	0.962816
H10	O21	0.984324
O11	H15	0.988429
O11	H12	0.964062
O13	H16	0.964156
O13	H14	0.998116
O17	H18	0.965760
O19	H20	0.963485
O21	H22	0.962541

Solvation input


CPCM Dielectric	-0.06631086Eh
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	-781.72637104	Eh
Nuclear Repulsion	653.09672238	Eh
Electronic Energy	-1434.82309341	Eh
One Electron Energy	-2385.55473340	Eh
Two Electron Energy	950.73163999	Eh
Potential Energy	-1558.66670901	Eh
Kinetic Energy	776.94033797	Eh
Virial Ratio	2.00616010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63634	5.69380	0.05746
y	-9.39440	8.72864	-0.66577
z	-4.26584	4.05974	-0.20610
μ [Debye]			1.77749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72637104	Eh
Dispersion correction	-0.00759646	Eh
Final Single Point Energy	-781.66321301	Eh
CPCM Dielectric	-0.06631086	Eh
Nuclear Repulsion	653.09672238	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF99_orca
B	0.429218	0.818603	0.325817
F	1.007145	1.983143	-0.152991
F	1.396610	-0.051926	0.814170
F	-0.481986	1.126308	1.344453
O	-0.339364	0.181319	-0.790257
H	-0.625266	-0.811957	-0.619258
H	0.095380	0.258918	-1.726944
H	3.360258	0.112929	-1.536510
H	-3.101169	0.352078	3.122510
H	-2.691933	-1.540938	2.101518
O	0.745421	0.386639	-3.049171
H	0.457928	1.222504	-3.434000
O	-1.001342	-2.180908	-0.378801
H	-1.706742	-2.218139	0.326366
H	1.700067	0.519040	-2.829825
H	-0.231972	-2.613402	0.009290
O	-2.321523	-0.212209	3.149827
H	-1.668014	0.259085	2.617380
O	3.299802	0.751895	-2.255392
H	3.248483	1.600725	-1.802449
O	-2.868646	-2.281119	1.477179
H	-2.679770	-3.077378	1.983916

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	F2	1.385428
B1	F3	1.390020
B1	O5	1.497488
B1	F4	1.400926
O5	H6	1.047653
O5	H7	1.035571
H8	O19	0.963703
H9	O17	0.962816
H10	O21	0.984324
O11	H15	0.988429
O11	H12	0.964062
O13	H16	0.964156
O13	H14	0.998116
O17	H18	0.965760
O19	H20	0.963485
O21	H22	0.962541

Solvation input


CPCM Dielectric	-0.06629336Eh
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	-781.72637164	Eh
Nuclear Repulsion	653.09672238	Eh
Electronic Energy	-1434.82309401	Eh
One Electron Energy	-2385.55473668	Eh
Two Electron Energy	950.73164267	Eh
Potential Energy	-1558.66685934	Eh
Kinetic Energy	776.94048770	Eh
Virial Ratio	2.00615991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63634	5.69314	0.05680
y	-9.39440	8.72832	-0.66609
z	-4.26584	4.06006	-0.20578
μ [Debye]			1.77789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72637164	Eh
Dispersion correction	-0.00759646	Eh
Final Single Point Energy	-781.66321361	Eh
CPCM Dielectric	-0.06629336	Eh
Nuclear Repulsion	653.09672238	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