/6H2O/6Agua-BF3/basicity/water CONF11

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF11_orca
B	0.121584	-1.180905	-0.081090
F	-0.300885	-0.594961	-1.265682
F	0.419463	-0.149614	0.867809
F	-0.889156	-1.970855	0.463896
O	1.321008	-1.961843	-0.374540
H	-0.870394	0.843139	1.337226
H	2.356995	-1.286813	-0.979900
H	2.098944	1.718314	-0.236992
H	-3.617103	-0.556157	2.668960
H	-2.829848	2.285555	-1.187468
O	3.156095	-0.737149	-1.448378
H	3.043727	-0.815745	-2.407819
O	-1.710398	1.353005	1.419276
H	-2.465729	0.649746	1.554782
H	3.047847	0.265604	-1.208824
H	-1.842001	1.806109	0.494185
O	-3.492919	-0.390661	1.726401
H	-3.103610	-1.203390	1.381129
O	2.854427	1.687456	-0.837279
H	3.604393	1.966977	-0.299497
O	-1.924135	2.385517	-0.867851
H	-1.401969	1.788982	-1.420391
H	1.667377	-2.440193	0.389191

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387468
B1	O5	1.461025
B1	F3	1.432725
B1	F4	1.393781
O5	H23	0.965440
H6	O13	0.986054
H7	O11	1.077109
H8	O19	0.965428
H9	O17	0.965002
H10	O21	0.965641
O11	H15	1.036638
O11	H12	0.969191
O13	H16	1.038468
O13	H14	1.040894
O17	H18	0.965040
O19	H20	0.964256
O21	H22	0.966339

Solvation input


CPCM Dielectric	-0.14837130Eh
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	-782.16413521	Eh
Nuclear Repulsion	675.28721472	Eh
Electronic Energy	-1457.45134993	Eh
One Electron Energy	-2415.19595705	Eh
Two Electron Energy	957.74460712	Eh
Potential Energy	-1559.38877545	Eh
Kinetic Energy	777.22464024	Eh
Virial Ratio	2.00635530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.84603	-0.01868	0.82736
y	9.23864	-7.86826	1.37038
z	0.35350	0.06771	0.42121
μ [Debye]			4.20732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16413521	Eh
Dispersion correction	-0.00796071	Eh
Final Single Point Energy	-782.10165569	Eh
CPCM Dielectric	-0.1483713	Eh
Nuclear Repulsion	675.28721472	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF11_orca
B	0.121016	-1.180334	-0.083955
F	-0.297190	-0.594968	-1.271703
F	0.416614	-0.149256	0.865266
F	-0.890364	-1.971583	0.456971
O	1.322697	-1.960670	-0.373473
H	-0.869689	0.847308	1.337356
H	2.359482	-1.287547	-0.979414
H	2.099281	1.717181	-0.235229
H	-3.612782	-0.556723	2.670165
H	-2.835782	2.287448	-1.185623
O	3.157421	-0.738189	-1.447413
H	3.051570	-0.822293	-2.407558
O	-1.710562	1.355900	1.418954
H	-2.462785	0.650637	1.561528
H	3.045473	0.265189	-1.211490
H	-1.848253	1.800313	0.490825
O	-3.490088	-0.389190	1.727686
H	-3.099795	-1.201296	1.381505
O	2.856005	1.684732	-0.833643
H	3.606159	1.964671	-0.295235
O	-1.930438	2.385528	-0.866237
H	-1.409737	1.793870	-1.424198
H	1.665458	-2.438592	0.392095

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.388631
B1	O5	1.461774
B1	F3	1.432313
B1	F4	1.393401
O5	H23	0.965396
H6	O13	0.986099
H7	O11	1.075883
H8	O19	0.965289
H9	O17	0.965084
H10	O21	0.965026
O11	H15	1.036803
O11	H12	0.969617
O13	H16	1.038212
O13	H14	1.040943
O17	H18	0.965239
O19	H20	0.964873
O21	H22	0.965665

Solvation input


CPCM Dielectric	-0.14833317Eh
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	-782.16408539	Eh
Nuclear Repulsion	675.21812770	Eh
Electronic Energy	-1457.38221310	Eh
One Electron Energy	-2415.07056146	Eh
Two Electron Energy	957.68834837	Eh
Potential Energy	-1559.39056158	Eh
Kinetic Energy	777.22647618	Eh
Virial Ratio	2.00635286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.84667	-0.02169	0.82498
y	9.23547	-7.86519	1.37028
z	0.38871	0.03903	0.42773
μ [Debye]			4.20836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16408539	Eh
Dispersion correction	-0.00795783	Eh
Final Single Point Energy	-782.10165736	Eh
CPCM Dielectric	-0.14833317	Eh
Nuclear Repulsion	675.2181277	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF11_orca
B	0.121016	-1.180334	-0.083955
F	-0.297190	-0.594968	-1.271703
F	0.416614	-0.149256	0.865266
F	-0.890364	-1.971583	0.456971
O	1.322697	-1.960670	-0.373473
H	-0.869689	0.847308	1.337356
H	2.359482	-1.287547	-0.979414
H	2.099281	1.717181	-0.235229
H	-3.612782	-0.556723	2.670165
H	-2.835782	2.287448	-1.185623
O	3.157421	-0.738189	-1.447413
H	3.051570	-0.822293	-2.407558
O	-1.710562	1.355900	1.418954
H	-2.462785	0.650637	1.561528
H	3.045473	0.265189	-1.211490
H	-1.848253	1.800313	0.490825
O	-3.490088	-0.389190	1.727686
H	-3.099795	-1.201296	1.381505
O	2.856005	1.684732	-0.833643
H	3.606159	1.964671	-0.295235
O	-1.930438	2.385528	-0.866237
H	-1.409737	1.793870	-1.424198
H	1.665458	-2.438592	0.392095

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.388631
B1	O5	1.461774
B1	F3	1.432313
B1	F4	1.393401
O5	H23	0.965396
H6	O13	0.986099
H7	O11	1.075883
H8	O19	0.965289
H9	O17	0.965084
H10	O21	0.965026
O11	H15	1.036803
O11	H12	0.969617
O13	H16	1.038212
O13	H14	1.040943
O17	H18	0.965239
O19	H20	0.964873
O21	H22	0.965665

Solvation input


CPCM Dielectric	-0.14833791Eh
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	-782.16410638	Eh
Nuclear Repulsion	675.21812770	Eh
Electronic Energy	-1457.38223409	Eh
One Electron Energy	-2415.07081579	Eh
Two Electron Energy	957.68858171	Eh
Potential Energy	-1559.39073698	Eh
Kinetic Energy	777.22663060	Eh
Virial Ratio	2.00635268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.84667	-0.02188	0.82480
y	9.23547	-7.86526	1.37021
z	0.38871	0.03911	0.42782
μ [Debye]			4.20804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16410638	Eh
Dispersion correction	-0.00795783	Eh
Final Single Point Energy	-782.10167835	Eh
CPCM Dielectric	-0.14833791	Eh
Nuclear Repulsion	675.2181277	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498181
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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