/4H2O/4H2O-BF3/water CONF3_orca

Title:	/4H2O/4H2O-BF3/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499070
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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]

16
/4H2O/4H2O-BF3/water CONF3_orca
B	-0.201350	-0.439059	0.982545
F	-0.510094	-0.179274	2.310055
F	0.771598	-1.424711	0.875963
F	-1.347519	-0.792899	0.269852
O	0.383011	0.834212	0.409839
H	0.761137	0.771739	-0.559313
H	-0.272528	1.612093	0.438503
H	1.639611	-2.327115	-1.588274
O	-1.322777	2.747542	0.488831
H	-1.518108	2.894077	1.423086
O	1.296133	0.672745	-1.914315
H	1.247967	-0.293262	-2.132582
H	-2.130529	2.369093	0.126823
H	0.657118	1.096260	-2.500451
O	1.130642	-1.972080	-2.325658
H	0.214232	-2.145418	-2.080498

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	1.513502
B1	F2	1.387478
B1	F4	1.395291
B1	F3	1.389063
O5	H6	1.042179
O5	H7	1.017670
H8	O15	0.963761
O9	H10	0.965639
O9	H13	0.962672
O11	H12	0.991529
O11	H14	0.965018
O15	H16	0.964343

Solvation input


CPCM Dielectric	-0.06099294Eh
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	-629.14693727	Eh
Nuclear Repulsion	448.15852603	Eh
Electronic Energy	-1077.30546329	Eh
One Electron Energy	-1766.24229770	Eh
Two Electron Energy	688.93683440	Eh
Potential Energy	-1254.44208251	Eh
Kinetic Energy	625.29514524	Eh
Virial Ratio	2.00615996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69664	-2.98818	-1.29154
y	6.59909	-5.11302	1.48607
z	-10.89975	9.18677	-1.71298
μ [Debye]			6.63345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14693727	Eh
Dispersion correction	-0.00527541	Eh
Final Single Point Energy	-629.10046233	Eh
CPCM Dielectric	-0.06099294	Eh
Nuclear Repulsion	448.15852603	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF3_orca
B	-0.197400	-0.438440	0.978678
F	-0.510088	-0.191191	2.306716
F	0.776972	-1.420149	0.868823
F	-1.339960	-0.799528	0.268391
O	0.382212	0.839112	0.411031
H	0.761404	0.775125	-0.558208
H	-0.273916	1.616827	0.440006
H	1.632555	-2.329605	-1.585842
O	-1.324992	2.752419	0.491818
H	-1.522792	2.899732	1.424288
O	1.296360	0.673703	-1.912652
H	1.260584	-0.293640	-2.124105
H	-2.135345	2.376907	0.128388
H	0.655493	1.086289	-2.503554
O	1.126951	-1.973687	-2.324848
H	0.210513	-2.149929	-2.084520

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	1.513378
B1	F2	1.386575
B1	F4	1.392959
B1	F3	1.387524
O5	H6	1.042739
O5	H7	1.017931
H8	O15	0.963557
O9	H10	0.964534
O9	H13	0.964242
O11	H12	0.990830
O11	H14	0.964418
O15	H16	0.963679

Solvation input


CPCM Dielectric	-0.06098896Eh
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	-629.14712190	Eh
Nuclear Repulsion	448.28655628	Eh
Electronic Energy	-1077.43367818	Eh
One Electron Energy	-1766.51349681	Eh
Two Electron Energy	689.07981863	Eh
Potential Energy	-1254.45833598	Eh
Kinetic Energy	625.31121408	Eh
Virial Ratio	2.00613440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66678	-2.96245	-1.29566
y	6.61882	-5.12460	1.49422
z	-10.87267	9.15845	-1.71422
μ [Debye]			6.65252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1471219	Eh
Dispersion correction	-0.00527289	Eh
Final Single Point Energy	-629.10062396	Eh
CPCM Dielectric	-0.06098896	Eh
Nuclear Repulsion	448.28655628	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF3_orca
B	-0.193370	-0.438790	0.975033
F	-0.506600	-0.199554	2.303950
F	0.784355	-1.415305	0.859799
F	-1.333595	-0.801780	0.265477
O	0.380631	0.843253	0.412236
H	0.761322	0.777601	-0.556949
H	-0.276192	1.620733	0.441733
H	1.628095	-2.333541	-1.581512
O	-1.328544	2.756562	0.493988
H	-1.528559	2.905487	1.425300
O	1.298993	0.669468	-1.909265
H	1.251462	-0.296335	-2.120580
H	-2.140602	2.383333	0.130154
H	0.664319	1.088983	-2.501312
O	1.127088	-1.979609	-2.324454
H	0.209748	-2.156562	-2.089188

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	1.513226
B1	F2	1.386134
B1	F4	1.391167
B1	F3	1.386653
O5	H6	1.043339
O5	H7	1.018215
H8	O15	0.963451
O9	H10	0.964120
O9	H13	0.964942
O11	H12	0.989792
O11	H14	0.964014
O15	H16	0.963418

Solvation input


CPCM Dielectric	-0.06105956Eh
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	-629.14718847	Eh
Nuclear Repulsion	448.38751072	Eh
Electronic Energy	-1077.53469919	Eh
One Electron Energy	-1766.72030084	Eh
Two Electron Energy	689.18560165	Eh
Potential Energy	-1254.46383036	Eh
Kinetic Energy	625.31664189	Eh
Virial Ratio	2.00612577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62095	-2.93781	-1.31686
y	6.63580	-5.12437	1.51143
z	-10.84012	9.13018	-1.70994
μ [Debye]			6.69726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14718847	Eh
Dispersion correction	-0.00527082	Eh
Final Single Point Energy	-629.10064511	Eh
CPCM Dielectric	-0.06105956	Eh
Nuclear Repulsion	448.38751072	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF3_orca
B	-0.187865	-0.439704	0.969618
F	-0.499777	-0.211125	2.300749
F	0.797507	-1.407073	0.844948
F	-1.325428	-0.803094	0.258973
O	0.376662	0.850139	0.414952
H	0.760206	0.783795	-0.553682
H	-0.282191	1.625838	0.445522
H	1.618152	-2.344854	-1.577722
O	-1.334363	2.763601	0.498040
H	-1.537810	2.914059	1.428535
O	1.301038	0.667355	-1.903331
H	1.262306	-0.298943	-2.111871
H	-2.147512	2.394165	0.132898
H	0.666778	1.079801	-2.500888
O	1.125333	-1.986657	-2.324160
H	0.205523	-2.163362	-2.098164

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	1.513288
B1	F2	1.386163
B1	F4	1.389647
B1	F3	1.386472
O5	H6	1.043915
O5	H7	1.018200
H8	O15	0.963507
O9	H10	0.964287
O9	H13	0.964895
O11	H12	0.989303
O11	H14	0.964091
O15	H16	0.963509

Solvation input


CPCM Dielectric	-0.06091833Eh
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	-629.14724377	Eh
Nuclear Repulsion	448.43559753	Eh
Electronic Energy	-1077.58284130	Eh
One Electron Energy	-1766.83606030	Eh
Two Electron Energy	689.25321900	Eh
Potential Energy	-1254.46438121	Eh
Kinetic Energy	625.31713744	Eh
Virial Ratio	2.00612506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.55589	-2.89575	-1.33986
y	6.64223	-5.13088	1.51136
z	-10.78851	9.08460	-1.70391
μ [Debye]			6.71668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14724377	Eh
Dispersion correction	-0.0052671	Eh
Final Single Point Energy	-629.10065479	Eh
CPCM Dielectric	-0.06091833	Eh
Nuclear Repulsion	448.43559753	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF3_orca
B	-0.187865	-0.439704	0.969618
F	-0.499777	-0.211125	2.300749
F	0.797507	-1.407073	0.844948
F	-1.325428	-0.803094	0.258973
O	0.376662	0.850139	0.414952
H	0.760206	0.783795	-0.553682
H	-0.282191	1.625838	0.445522
H	1.618152	-2.344854	-1.577722
O	-1.334363	2.763601	0.498040
H	-1.537810	2.914059	1.428535
O	1.301038	0.667355	-1.903331
H	1.262306	-0.298943	-2.111871
H	-2.147512	2.394165	0.132898
H	0.666778	1.079801	-2.500888
O	1.125333	-1.986657	-2.324160
H	0.205523	-2.163362	-2.098164

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	1.513288
B1	F2	1.386163
B1	F4	1.389647
B1	F3	1.386472
O5	H6	1.043915
O5	H7	1.018200
H8	O15	0.963507
O9	H10	0.964287
O9	H13	0.964895
O11	H12	0.989303
O11	H14	0.964091
O15	H16	0.963509

Solvation input


CPCM Dielectric	-0.06091855Eh
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	-629.14724627	Eh
Nuclear Repulsion	448.43559753	Eh
Electronic Energy	-1077.58284380	Eh
One Electron Energy	-1766.83612391	Eh
Two Electron Energy	689.25328011	Eh
Potential Energy	-1254.46457548	Eh
Kinetic Energy	625.31732921	Eh
Virial Ratio	2.00612476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.55589	-2.89573	-1.33984
y	6.64223	-5.13081	1.51143
z	-10.78851	9.08466	-1.70385
μ [Debye]			6.71665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14724627	Eh
Dispersion correction	-0.0052671	Eh
Final Single Point Energy	-629.10065729	Eh
CPCM Dielectric	-0.06091855	Eh
Nuclear Repulsion	448.43559753	Eh

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