/7H2O/7H2O-BF3/water CONF170

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF170_orca
O	1.606199	0.915207	0.824749
H	2.420242	0.301284	0.671646
H	1.554265	1.597757	0.044726
H	2.893159	-1.539481	0.307054
O	-1.142087	3.326160	-0.882426
H	-1.536573	2.448541	-0.771203
O	-0.335678	-0.697521	0.495790
H	0.785805	0.305021	0.741071
H	-1.214518	3.731494	-0.011788
H	-0.871297	-0.870551	1.308050
O	3.475706	-0.748284	0.427254
H	3.939757	-0.898981	1.257949
O	-1.928255	-1.178936	2.616176
H	-2.398737	-1.965083	2.317349
H	-2.579147	-0.473907	2.532446
O	1.420708	2.547086	-1.081942
H	1.443760	2.002672	-1.878120
H	0.489496	2.882186	-1.033390
O	1.629739	-2.685176	0.133136
H	0.878084	-2.079889	0.281026
H	1.587061	-2.889748	-0.806580
B	-1.168420	-0.465837	-0.675468
F	-2.026414	0.650159	-0.469137
F	-0.343263	-0.194421	-1.769555
F	-1.972864	-1.575293	-0.962238

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	H2	1.031023
O1	H3	1.037790
O1	H8	1.025853
H4	O11	0.989849
O5	H6	0.968610
O5	H9	0.963095
O7	B22	1.455672
O7	H10	0.988227
O11	H12	0.963383
O13	H14	0.963679
O13	H15	0.963191
O16	H18	0.990861
O16	H17	0.964789
O19	H21	0.962672
O19	H20	0.976334
B22	F23	1.422734
B22	F24	1.396989
B22	F25	1.400093

Solvation input


CPCM Dielectric	-0.07489357Eh
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	-858.02195346	Eh
Nuclear Repulsion	796.49175316	Eh
Electronic Energy	-1654.51370662	Eh
One Electron Energy	-2776.85448712	Eh
Two Electron Energy	1122.34078050	Eh
Potential Energy	-1710.73437948	Eh
Kinetic Energy	852.71242602	Eh
Virial Ratio	2.00622663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.51471	-11.69989	0.81482
y	3.80883	-3.57087	0.23796
z	9.29785	-7.17781	2.12004
μ [Debye]			5.80461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02195346	Eh
Dispersion correction	-0.00966253	Eh
Final Single Point Energy	-857.94739978	Eh
CPCM Dielectric	-0.07489357	Eh
Nuclear Repulsion	796.49175316	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF170_orca
O	1.604511	0.914146	0.824633
H	2.419262	0.300852	0.671122
H	1.554627	1.598512	0.046182
H	2.895327	-1.538328	0.303809
O	-1.139450	3.324995	-0.882078
H	-1.534849	2.447896	-0.771418
O	-0.337058	-0.697428	0.491271
H	0.784256	0.304491	0.736342
H	-1.215356	3.730924	-0.012152
H	-0.871930	-0.870767	1.303222
O	3.476425	-0.746557	0.430116
H	3.935621	-0.899864	1.263586
O	-1.924181	-1.177966	2.615360
H	-2.398234	-1.965231	2.325868
H	-2.576083	-0.472557	2.537690
O	1.423213	2.549702	-1.079378
H	1.446385	2.006770	-1.875922
H	0.491798	2.884154	-1.031890
O	1.630920	-2.686362	0.135078
H	0.878244	-2.080727	0.277189
H	1.593657	-2.893269	-0.804337
B	-1.172199	-0.466722	-0.678711
F	-2.029335	0.650310	-0.470880
F	-0.350648	-0.196236	-1.775866
F	-1.978195	-1.576275	-0.962267

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	H2	1.031268
O1	H3	1.037705
O1	H8	1.025813
H4	O11	0.990217
O5	H6	0.968447
O5	H9	0.962970
O7	B22	1.455865
O7	H10	0.987623
O11	H12	0.963865
O13	H14	0.963493
O13	H15	0.963644
O16	H18	0.990781
O16	H17	0.964258
O19	H21	0.962652
O19	H20	0.976479
B22	F23	1.423249
B22	F24	1.397089
B22	F25	1.400408

Solvation input


CPCM Dielectric	-0.07501728Eh
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	-858.02190469	Eh
Nuclear Repulsion	796.20561784	Eh
Electronic Energy	-1654.22752253	Eh
One Electron Energy	-2776.29322371	Eh
Two Electron Energy	1122.06570117	Eh
Potential Energy	-1710.73241735	Eh
Kinetic Energy	852.71051266	Eh
Virial Ratio	2.00622883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55272	-11.73234	0.82038
y	3.81475	-3.57903	0.23572
z	9.32349	-7.19745	2.12604
μ [Debye]			5.82323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02190469	Eh
Dispersion correction	-0.00965465	Eh
Final Single Point Energy	-857.94741852	Eh
CPCM Dielectric	-0.07501728	Eh
Nuclear Repulsion	796.20561784	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF170_orca
O	1.604511	0.914146	0.824633
H	2.419262	0.300852	0.671122
H	1.554627	1.598512	0.046182
H	2.895327	-1.538328	0.303809
O	-1.139450	3.324995	-0.882078
H	-1.534849	2.447896	-0.771418
O	-0.337058	-0.697428	0.491271
H	0.784256	0.304491	0.736342
H	-1.215356	3.730924	-0.012152
H	-0.871930	-0.870767	1.303222
O	3.476425	-0.746557	0.430116
H	3.935621	-0.899864	1.263586
O	-1.924181	-1.177966	2.615360
H	-2.398234	-1.965231	2.325868
H	-2.576083	-0.472557	2.537690
O	1.423213	2.549702	-1.079378
H	1.446385	2.006770	-1.875922
H	0.491798	2.884154	-1.031890
O	1.630920	-2.686362	0.135078
H	0.878244	-2.080727	0.277189
H	1.593657	-2.893269	-0.804337
B	-1.172199	-0.466722	-0.678711
F	-2.029335	0.650310	-0.470880
F	-0.350648	-0.196236	-1.775866
F	-1.978195	-1.576275	-0.962267

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	H2	1.031268
O1	H3	1.037705
O1	H8	1.025813
H4	O11	0.990217
O5	H6	0.968447
O5	H9	0.962970
O7	B22	1.455865
O7	H10	0.987623
O11	H12	0.963865
O13	H14	0.963493
O13	H15	0.963644
O16	H18	0.990781
O16	H17	0.964258
O19	H21	0.962652
O19	H20	0.976479
B22	F23	1.423249
B22	F24	1.397089
B22	F25	1.400408

Solvation input


CPCM Dielectric	-0.07501756Eh
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	-858.02191159	Eh
Nuclear Repulsion	796.20561784	Eh
Electronic Energy	-1654.22752943	Eh
One Electron Energy	-2776.29355732	Eh
Two Electron Energy	1122.06602789	Eh
Potential Energy	-1710.73290766	Eh
Kinetic Energy	852.71099607	Eh
Virial Ratio	2.00622827

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55272	-11.73227	0.82046
y	3.81475	-3.57910	0.23564
z	9.32349	-7.19763	2.12585
μ [Debye]			5.82284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02191159	Eh
Dispersion correction	-0.00965465	Eh
Final Single Point Energy	-857.94742542	Eh
CPCM Dielectric	-0.07501756	Eh
Nuclear Repulsion	796.20561784	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF170_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496393
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