/7H2O/7H2O-BF3/water CONF37

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF37_orca
O	0.169003	1.919069	1.453198
H	0.847583	1.298706	1.947837
H	0.499777	2.041202	0.484166
H	2.583646	0.933033	2.825246
O	2.162543	-0.159963	-1.453319
H	1.461172	-0.630797	-1.969686
O	-2.008163	0.604000	1.252437
H	-0.719921	1.415667	1.393162
H	2.931846	-0.115103	-2.031248
H	-2.731721	1.217459	1.084528
O	1.783715	0.427307	2.643050
H	2.065776	-0.292106	2.015220
O	2.477235	-1.467622	0.919875
H	1.726862	-2.070209	0.937658
H	2.409518	-1.022665	0.047798
O	0.949340	2.186826	-0.943384
H	1.445369	1.358865	-1.154660
H	0.149085	2.130466	-1.478346
O	0.122627	-1.325022	-2.733993
H	0.079550	-2.233682	-2.418243
H	-0.596979	-0.879478	-2.264013
B	-1.958398	-0.479679	0.281946
F	-0.855860	-1.278918	0.598917
F	-3.126719	-1.249617	0.307715
F	-1.801637	0.019557	-1.039777

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.031189
O1	H8	1.023330
O1	H2	1.044025
H4	O11	0.963765
O5	H9	0.963245
O5	H6	0.990071
O7	H10	0.963360
O7	B22	1.455572
O11	H12	0.995632
O13	H14	0.962542
O13	H15	0.981372
O16	H17	0.988029
O16	H18	0.964245
O19	H20	0.962921
O19	H21	0.968103
B22	F25	1.421535
B22	F23	1.398157
B22	F24	1.399444

Solvation input


CPCM Dielectric	-0.07584144Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02555104	Eh
Nuclear Repulsion	803.51266350	Eh
Electronic Energy	-1661.53821454	Eh
One Electron Energy	-2790.75261289	Eh
Two Electron Energy	1129.21439834	Eh
Potential Energy	-1710.73749112	Eh
Kinetic Energy	852.71194008	Eh
Virial Ratio	2.00623143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.74051	-16.92060	2.81992
y	6.41280	-5.25169	1.16111
z	-1.52518	0.19623	-1.32895
μ [Debye]			8.45553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02555104	Eh
Dispersion correction	-0.00976871	Eh
Final Single Point Energy	-857.95108452	Eh
CPCM Dielectric	-0.07584144	Eh
Nuclear Repulsion	803.5126635	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF37_orca
O	0.168823	1.913049	1.453271
H	0.852404	1.293013	1.941383
H	0.495142	2.044907	0.483808
H	2.584350	0.935371	2.826348
O	2.162993	-0.158472	-1.455460
H	1.459301	-0.627364	-1.970282
O	-2.009943	0.602113	1.254232
H	-0.718616	1.407777	1.394363
H	2.931215	-0.115163	-2.034825
H	-2.732667	1.217311	1.086984
O	1.786321	0.426343	2.644219
H	2.068998	-0.287572	2.010951
O	2.477582	-1.467543	0.919586
H	1.724230	-2.066998	0.936570
H	2.410926	-1.019661	0.048589
O	0.950308	2.187099	-0.942381
H	1.447690	1.360501	-1.155931
H	0.149423	2.130132	-1.476511
O	0.122477	-1.329046	-2.730710
H	0.082019	-2.235474	-2.407531
H	-0.593073	-0.879275	-2.259452
B	-1.960875	-0.479439	0.280215
F	-0.863537	-1.284332	0.599976
F	-3.134206	-1.242705	0.299072
F	-1.796032	0.022718	-1.040387

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.031372
O1	H8	1.022897
O1	H2	1.044022
H4	O11	0.963914
O5	H9	0.963174
O5	H6	0.989992
O7	H10	0.963727
O7	B22	1.456321
O11	H12	0.995294
O13	H14	0.962899
O13	H15	0.981671
O16	H17	0.988057
O16	H18	0.964343
O19	H20	0.963168
O19	H21	0.967672
B22	F25	1.422436
B22	F23	1.397945
B22	F24	1.399870

Solvation input


CPCM Dielectric	-0.07599205Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02557058	Eh
Nuclear Repulsion	803.41466230	Eh
Electronic Energy	-1661.44023288	Eh
One Electron Energy	-2790.53110923	Eh
Two Electron Energy	1129.09087636	Eh
Potential Energy	-1710.73313010	Eh
Kinetic Energy	852.70755952	Eh
Virial Ratio	2.00623662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.76858	-16.93908	2.82950
y	6.41789	-5.24131	1.17657
z	-1.50693	0.18180	-1.32513
μ [Debye]			8.48608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02557058	Eh
Dispersion correction	-0.00977128	Eh
Final Single Point Energy	-857.95109323	Eh
CPCM Dielectric	-0.07599205	Eh
Nuclear Repulsion	803.4146623	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF37_orca
O	0.168823	1.913049	1.453271
H	0.852404	1.293013	1.941383
H	0.495142	2.044907	0.483808
H	2.584350	0.935371	2.826348
O	2.162993	-0.158472	-1.455460
H	1.459301	-0.627364	-1.970282
O	-2.009943	0.602113	1.254232
H	-0.718616	1.407777	1.394363
H	2.931215	-0.115163	-2.034825
H	-2.732667	1.217311	1.086984
O	1.786321	0.426343	2.644219
H	2.068998	-0.287572	2.010951
O	2.477582	-1.467543	0.919586
H	1.724230	-2.066998	0.936570
H	2.410926	-1.019661	0.048589
O	0.950308	2.187099	-0.942381
H	1.447690	1.360501	-1.155931
H	0.149423	2.130132	-1.476511
O	0.122477	-1.329046	-2.730710
H	0.082019	-2.235474	-2.407531
H	-0.593073	-0.879275	-2.259452
B	-1.960875	-0.479439	0.280215
F	-0.863537	-1.284332	0.599976
F	-3.134206	-1.242705	0.299072
F	-1.796032	0.022718	-1.040387

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	1.031372
O1	H8	1.022897
O1	H2	1.044022
H4	O11	0.963914
O5	H9	0.963174
O5	H6	0.989992
O7	H10	0.963727
O7	B22	1.456321
O11	H12	0.995294
O13	H14	0.962899
O13	H15	0.981671
O16	H17	0.988057
O16	H18	0.964343
O19	H20	0.963168
O19	H21	0.967672
B22	F25	1.422436
B22	F23	1.397945
B22	F24	1.399870

Solvation input


CPCM Dielectric	-0.07599155Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02558101	Eh
Nuclear Repulsion	803.41466230	Eh
Electronic Energy	-1661.44024331	Eh
One Electron Energy	-2790.53176623	Eh
Two Electron Energy	1129.09152293	Eh
Potential Energy	-1710.73387212	Eh
Kinetic Energy	852.70829111	Eh
Virial Ratio	2.00623577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.76858	-16.93910	2.82948
y	6.41789	-5.24134	1.17654
z	-1.50693	0.18186	-1.32507
μ [Debye]			8.48595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02558101	Eh
Dispersion correction	-0.00977128	Eh
Final Single Point Energy	-857.95110366	Eh
CPCM Dielectric	-0.07599155	Eh
Nuclear Repulsion	803.4146623	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496429
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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