/7H2O/7H2O-BF3/water CONF95

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF95_orca
O	0.525799	1.800551	0.877769
H	0.884910	1.409677	1.774046
H	1.264398	1.699846	0.147818
H	0.927978	1.274153	3.751774
O	0.994921	0.681265	-3.055504
H	0.950788	-0.269003	-2.908940
O	-1.403597	0.310840	0.014424
H	-0.257049	1.234253	0.581494
H	0.071032	0.991894	-2.912407
H	-2.248951	0.482721	0.444995
O	1.404613	0.861915	3.021737
H	1.151834	-0.096381	3.050287
O	0.708850	-1.718629	3.021138
H	1.405324	-2.159082	2.521212
H	-0.062456	-1.760965	2.437138
O	2.278556	1.545415	-0.894887
H	2.836319	0.805676	-0.626519
H	1.814165	1.231109	-1.717699
O	-1.531423	1.509114	-2.511157
H	-1.551902	1.146194	-1.605493
H	-2.113169	0.926732	-3.010265
B	-1.103948	-1.118595	-0.121149
F	-1.422823	-1.801258	1.079316
F	-1.832103	-1.705016	-1.160185
F	0.260434	-1.250730	-0.384457

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	1.043311
O1	H2	1.041660
O1	H8	1.010605
H4	O11	0.964404
O5	H6	0.962516
O5	H9	0.985159
O7	H10	0.964136
O7	B22	1.466784
O11	H12	0.991486
O13	H14	0.963847
O13	H15	0.968381
O16	H18	0.995724
O16	H17	0.964539
O19	H20	0.975888
O19	H21	0.962656
B22	F25	1.395826
B22	F24	1.397746
B22	F23	1.417331

Solvation input


CPCM Dielectric	-0.07287907Eh
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	-858.02369188	Eh
Nuclear Repulsion	800.62255620	Eh
Electronic Energy	-1658.64624808	Eh
One Electron Energy	-2784.34014039	Eh
Two Electron Energy	1125.69389231	Eh
Potential Energy	-1710.73532217	Eh
Kinetic Energy	852.71163029	Eh
Virial Ratio	2.00622961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21669	-8.91001	0.30669
y	12.59928	-12.12893	0.47035
z	2.36959	-0.66852	1.70107
μ [Debye]			4.55324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02369188	Eh
Dispersion correction	-0.00983	Eh
Final Single Point Energy	-857.94927438	Eh
CPCM Dielectric	-0.07287907	Eh
Nuclear Repulsion	800.6225562	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF95_orca
O	0.526437	1.801415	0.877228
H	0.885914	1.411042	1.773705
H	1.264552	1.699830	0.147190
H	0.929397	1.275376	3.751399
O	0.995439	0.681970	-3.056554
H	0.949887	-0.268585	-2.910816
O	-1.403022	0.309725	0.016448
H	-0.256382	1.234716	0.581861
H	0.071819	0.993998	-2.913478
H	-2.249301	0.480699	0.445774
O	1.404459	0.862251	3.021583
H	1.149552	-0.095546	3.050929
O	0.707774	-1.718256	3.021766
H	1.404645	-2.157196	2.522262
H	-0.062968	-1.762505	2.438131
O	2.278761	1.543496	-0.894946
H	2.834818	0.802900	-0.626927
H	1.813894	1.229878	-1.717726
O	-1.532081	1.509260	-2.510358
H	-1.552990	1.146898	-1.604594
H	-2.113852	0.926773	-3.009184
B	-1.103269	-1.118976	-0.121053
F	-1.423189	-1.804911	1.077264
F	-1.828882	-1.702925	-1.162975
F	0.261093	-1.249631	-0.382428

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	1.043115
O1	H2	1.041771
O1	H8	1.010542
H4	O11	0.963840
O5	H6	0.962741
O5	H9	0.985346
O7	H10	0.964231
O7	B22	1.466269
O11	H12	0.991571
O13	H14	0.963225
O13	H15	0.967797
O16	H18	0.995703
O16	H17	0.964114
O19	H20	0.975783
O19	H21	0.962588
B22	F25	1.395303
B22	F24	1.397538
B22	F23	1.417328

Solvation input


CPCM Dielectric	-0.07283672Eh
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	-858.02368591	Eh
Nuclear Repulsion	800.65754570	Eh
Electronic Energy	-1658.68123161	Eh
One Electron Energy	-2784.41312853	Eh
Two Electron Energy	1125.73189692	Eh
Potential Energy	-1710.74182221	Eh
Kinetic Energy	852.71813630	Eh
Virial Ratio	2.00622193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20542	-8.90265	0.30276
y	12.60241	-12.12897	0.47345
z	2.37442	-0.67281	1.70160
μ [Debye]			4.55490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02368591	Eh
Dispersion correction	-0.00982959	Eh
Final Single Point Energy	-857.94928743	Eh
CPCM Dielectric	-0.07283672	Eh
Nuclear Repulsion	800.6575457	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF95_orca
O	0.526437	1.801415	0.877228
H	0.885914	1.411042	1.773705
H	1.264552	1.699830	0.147190
H	0.929397	1.275376	3.751399
O	0.995439	0.681970	-3.056554
H	0.949887	-0.268585	-2.910816
O	-1.403022	0.309725	0.016448
H	-0.256382	1.234716	0.581861
H	0.071819	0.993998	-2.913478
H	-2.249301	0.480699	0.445774
O	1.404459	0.862251	3.021583
H	1.149552	-0.095546	3.050929
O	0.707774	-1.718256	3.021766
H	1.404645	-2.157196	2.522262
H	-0.062968	-1.762505	2.438131
O	2.278761	1.543496	-0.894946
H	2.834818	0.802900	-0.626927
H	1.813894	1.229878	-1.717726
O	-1.532081	1.509260	-2.510358
H	-1.552990	1.146898	-1.604594
H	-2.113852	0.926773	-3.009184
B	-1.103269	-1.118976	-0.121053
F	-1.423189	-1.804911	1.077264
F	-1.828882	-1.702925	-1.162975
F	0.261093	-1.249631	-0.382428

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	1.043115
O1	H2	1.041771
O1	H8	1.010542
H4	O11	0.963840
O5	H6	0.962741
O5	H9	0.985346
O7	H10	0.964231
O7	B22	1.466269
O11	H12	0.991571
O13	H14	0.963225
O13	H15	0.967797
O16	H18	0.995703
O16	H17	0.964114
O19	H20	0.975783
O19	H21	0.962588
B22	F25	1.395303
B22	F24	1.397538
B22	F23	1.417328

Solvation input


CPCM Dielectric	-0.07283670Eh
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	-858.02367102	Eh
Nuclear Repulsion	800.65754570	Eh
Electronic Energy	-1658.68121672	Eh
One Electron Energy	-2784.41218775	Eh
Two Electron Energy	1125.73097103	Eh
Potential Energy	-1710.74076572	Eh
Kinetic Energy	852.71709470	Eh
Virial Ratio	2.00622314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20542	-8.90253	0.30289
y	12.60241	-12.12889	0.47352
z	2.37442	-0.67280	1.70162
μ [Debye]			4.55504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02367102	Eh
Dispersion correction	-0.00982959	Eh
Final Single Point Energy	-857.94927254	Eh
CPCM Dielectric	-0.0728367	Eh
Nuclear Repulsion	800.6575457	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF95_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496507
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