/6H2O/6Agua-BF3/acidity/water CONF27

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF27_orca
B	-1.227094	0.294241	0.386865
F	-1.529890	-0.885441	-0.331349
F	-0.193838	0.974680	-0.274812
F	-2.398986	1.102345	0.356536
O	-0.807350	0.039454	1.739456
H	-1.469116	-0.451436	2.236457
H	2.221085	-0.707086	1.516313
H	-1.439699	3.301536	-1.728125
H	1.231613	-2.374257	0.665406
O	2.136263	-0.967248	-1.802405
H	1.388039	-0.390518	-1.988246
O	3.122344	0.401314	0.376822
H	2.519260	1.150175	0.420702
H	1.743463	-1.696874	-1.273527
H	2.847639	-0.069390	-0.439742
O	-2.391703	3.220362	-1.626923
H	-2.489734	2.518394	-0.973835
O	1.627467	-1.306736	2.010916
H	0.770839	-0.838200	2.002211
O	0.983291	-2.844767	-0.162849
H	0.067247	-2.583616	-0.305577

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	F3	1.403008
B1	O5	1.438959
B1	F2	1.413919
B1	F4	1.423827
O5	H6	0.962246
H7	O18	0.978057
H8	O16	0.960803
H9	O20	0.984403
O10	H14	0.983035
O10	H11	0.962805
O12	H13	0.962512
O12	H15	0.981734
O16	H17	0.963791
O18	H19	0.976429
O20	H21	0.963176

Solvation input


CPCM Dielectric	-0.11538694Eh
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	-781.26821659	Eh
Nuclear Repulsion	644.10030763	Eh
Electronic Energy	-1425.36852422	Eh
One Electron Energy	-2381.15944117	Eh
Two Electron Energy	955.79091694	Eh
Potential Energy	-1557.82278120	Eh
Kinetic Energy	776.55456461	Eh
Virial Ratio	2.00606996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.12043	-12.43351	-0.31309
y	-3.37028	3.45994	0.08966
z	-0.24900	0.53986	0.29086
μ [Debye]			1.10988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26821659	Eh
Dispersion correction	-0.00752294	Eh
Final Single Point Energy	-781.20630484	Eh
CPCM Dielectric	-0.11538694	Eh
Nuclear Repulsion	644.10030763	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF27_orca
B	-1.225244	0.292088	0.385091
F	-1.529200	-0.886361	-0.333995
F	-0.191361	0.972413	-0.275791
F	-2.395347	1.102494	0.355693
O	-0.806236	0.035494	1.737991
H	-1.469379	-0.452769	2.235496
H	2.222291	-0.709987	1.516923
H	-1.443321	3.305241	-1.734125
H	1.234441	-2.374951	0.664293
O	2.132873	-0.966825	-1.802797
H	1.386803	-0.385508	-1.981540
O	3.120179	0.399841	0.377268
H	2.522887	1.153051	0.422527
H	1.740471	-1.696097	-1.273323
H	2.842793	-0.067060	-0.440551
O	-2.393899	3.209831	-1.634575
H	-2.481574	2.522914	-0.963263
O	1.626875	-1.308892	2.010957
H	0.771889	-0.837068	2.003246
O	0.979992	-2.844372	-0.162893
H	0.065273	-2.576553	-0.302396

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	F3	1.403040
B1	O5	1.439356
B1	F2	1.413583
B1	F4	1.423644
O5	H6	0.962118
H7	O18	0.978405
H8	O16	0.960527
H9	O20	0.984549
O10	H14	0.982934
O10	H11	0.962548
O12	H13	0.962357
O12	H15	0.981717
O16	H17	0.964470
O18	H19	0.976565
O20	H21	0.963275

Solvation input


CPCM Dielectric	-0.11541637Eh
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	-781.26838771	Eh
Nuclear Repulsion	644.37228165	Eh
Electronic Energy	-1425.64066935	Eh
One Electron Energy	-2381.70671434	Eh
Two Electron Energy	956.06604498	Eh
Potential Energy	-1557.82309173	Eh
Kinetic Energy	776.55470402	Eh
Virial Ratio	2.00607000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.11506	-12.41386	-0.29880
y	-3.33183	3.46610	0.13428
z	-0.22016	0.53882	0.31866
μ [Debye]			1.16162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26838771	Eh
Dispersion correction	-0.00753006	Eh
Final Single Point Energy	-781.20636342	Eh
CPCM Dielectric	-0.11541637	Eh
Nuclear Repulsion	644.37228165	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF27_orca
B	-1.222316	0.290154	0.383135
F	-1.528785	-0.886869	-0.336656
F	-0.187539	0.969230	-0.277633
F	-2.390153	1.103701	0.355318
O	-0.803248	0.031052	1.735879
H	-1.468182	-0.453784	2.234330
H	2.222771	-0.709245	1.517417
H	-1.447219	3.306315	-1.743573
H	1.230761	-2.374514	0.667285
O	2.127472	-0.962950	-1.802067
H	1.381971	-0.379380	-1.975226
O	3.119936	0.400004	0.378126
H	2.524974	1.154953	0.422918
H	1.736303	-1.693562	-1.273630
H	2.840749	-0.068443	-0.438159
O	-2.396014	3.208018	-1.631730
H	-2.473287	2.517413	-0.963016
O	1.629849	-1.310304	2.012082
H	0.772589	-0.842184	2.002684
O	0.977318	-2.841384	-0.161739
H	0.063203	-2.571284	-0.301446

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	F3	1.403040
B1	O5	1.439676
B1	F2	1.413296
B1	F4	1.423543
O5	H6	0.962110
H7	O18	0.978530
H8	O16	0.960408
H9	O20	0.984623
O10	H14	0.982880
O10	H11	0.962450
O12	H13	0.962255
O12	H15	0.981687
O16	H17	0.964409
O18	H19	0.976790
O20	H21	0.963368

Solvation input


CPCM Dielectric	-0.11539662Eh
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	-781.26853134	Eh
Nuclear Repulsion	644.69735514	Eh
Electronic Energy	-1425.96588648	Eh
One Electron Energy	-2382.35116956	Eh
Two Electron Energy	956.38528308	Eh
Potential Energy	-1557.82598899	Eh
Kinetic Energy	776.55745765	Eh
Virial Ratio	2.00606661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.09143	-12.39289	-0.30146
y	-3.32043	3.45722	0.13679
z	-0.21045	0.52430	0.31384
μ [Debye]			1.15948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26853134	Eh
Dispersion correction	-0.00754008	Eh
Final Single Point Energy	-781.20637601	Eh
CPCM Dielectric	-0.11539662	Eh
Nuclear Repulsion	644.69735514	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF27_orca
B	-1.222316	0.290154	0.383135
F	-1.528785	-0.886869	-0.336656
F	-0.187539	0.969230	-0.277633
F	-2.390153	1.103701	0.355318
O	-0.803248	0.031052	1.735879
H	-1.468182	-0.453784	2.234330
H	2.222771	-0.709245	1.517417
H	-1.447219	3.306315	-1.743573
H	1.230761	-2.374514	0.667285
O	2.127472	-0.962950	-1.802067
H	1.381971	-0.379380	-1.975226
O	3.119936	0.400004	0.378126
H	2.524974	1.154953	0.422918
H	1.736303	-1.693562	-1.273630
H	2.840749	-0.068443	-0.438159
O	-2.396014	3.208018	-1.631730
H	-2.473287	2.517413	-0.963016
O	1.629849	-1.310304	2.012082
H	0.772589	-0.842184	2.002684
O	0.977318	-2.841384	-0.161739
H	0.063203	-2.571284	-0.301446

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	F3	1.403040
B1	O5	1.439676
B1	F2	1.413296
B1	F4	1.423543
O5	H6	0.962110
H7	O18	0.978530
H8	O16	0.960408
H9	O20	0.984623
O10	H14	0.982880
O10	H11	0.962450
O12	H13	0.962255
O12	H15	0.981687
O16	H17	0.964409
O18	H19	0.976790
O20	H21	0.963368

Solvation input


CPCM Dielectric	-0.11539554Eh
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	-781.26850176	Eh
Nuclear Repulsion	644.69735514	Eh
Electronic Energy	-1425.96585691	Eh
One Electron Energy	-2382.35001083	Eh
Two Electron Energy	956.38415392	Eh
Potential Energy	-1557.82441266	Eh
Kinetic Energy	776.55591090	Eh
Virial Ratio	2.00606858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.09143	-12.39288	-0.30145
y	-3.32043	3.45731	0.13688
z	-0.21045	0.52420	0.31375
μ [Debye]			1.15937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26850176	Eh
Dispersion correction	-0.00754008	Eh
Final Single Point Energy	-781.20634644	Eh
CPCM Dielectric	-0.11539554	Eh
Nuclear Repulsion	644.69735514	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/acidity/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498493
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )

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

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