/6H2O/6Agua-BF3/basicity/water CONF58

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF58_orca
B	0.325127	-0.562840	-0.123545
F	0.099767	-0.883858	1.216449
F	-0.944447	-0.301673	-0.730029
F	1.110262	0.577491	-0.219341
O	0.977518	-1.645613	-0.852217
H	-2.023933	0.867916	-0.250317
H	2.322445	-1.743242	-1.143765
H	3.818265	0.601650	0.211210
H	-1.613138	2.055658	2.912829
H	-5.587416	1.238447	0.332049
O	3.365289	-1.816049	-1.371145
H	3.482736	-1.692464	-2.325937
O	-2.634439	1.510820	0.183764
H	-2.447058	1.433593	1.200925
H	3.860615	-1.039764	-0.888207
H	-3.611259	1.220527	-0.014653
O	-2.087462	1.267632	2.625333
H	-1.426806	0.563391	2.645876
O	4.520715	0.047320	-0.151985
H	4.972475	0.613388	-0.789988
O	-4.998277	0.812215	-0.300435
H	-5.255321	1.175075	-1.156053
H	0.583380	-2.512211	-0.702635

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	1.396218
B1	F4	1.387793
B1	O5	1.459101
B1	F3	1.431031
O5	H23	0.963697
H6	O13	0.987152
H7	O11	1.069825
H8	O19	0.965727
H9	O17	0.963650
H10	O21	0.963740
O11	H15	1.039805
O11	H12	0.969894
O13	H16	1.038179
O13	H14	1.037156
O17	H18	0.965838
O19	H20	0.965178
O21	H22	0.964272

Solvation input


CPCM Dielectric	-0.14583379Eh
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	-782.16150334	Eh
Nuclear Repulsion	640.91871294	Eh
Electronic Energy	-1423.08021628	Eh
One Electron Energy	-2348.38025354	Eh
Two Electron Energy	925.30003726	Eh
Potential Energy	-1559.40862302	Eh
Kinetic Energy	777.24711968	Eh
Virial Ratio	2.00632281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84839	2.30837	-0.54003
y	4.19548	-2.50714	1.68835
z	-0.41465	-0.65041	-1.06506
μ [Debye]			5.25635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16150334	Eh
Dispersion correction	-0.0072217	Eh
Final Single Point Energy	-782.10034618	Eh
CPCM Dielectric	-0.14583379	Eh
Nuclear Repulsion	640.91871294	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF58_orca
B	0.325463	-0.562647	-0.121992
F	0.099527	-0.884268	1.217973
F	-0.942785	-0.299582	-0.729263
F	1.111504	0.577345	-0.217191
O	0.977860	-1.645911	-0.850232
H	-2.022837	0.866833	-0.249349
H	2.321760	-1.739099	-1.143569
H	3.818625	0.600025	0.208911
H	-1.612676	2.054383	2.914774
H	-5.586147	1.238339	0.331110
O	3.363453	-1.815824	-1.370762
H	3.478325	-1.689833	-2.324998
O	-2.634651	1.509639	0.182898
H	-2.444796	1.438269	1.200203
H	3.861754	-1.041949	-0.887536
H	-3.611357	1.217644	-0.013266
O	-2.088900	1.266804	2.625044
H	-1.429841	0.561095	2.646450
O	4.521660	0.047226	-0.154922
H	4.971707	0.614131	-0.793356
O	-4.997814	0.811314	-0.303254
H	-5.254158	1.176398	-1.158836
H	0.583355	-2.512929	-0.700649

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	1.396422
B1	F4	1.387986
B1	O5	1.459252
B1	F3	1.430536
O5	H23	0.964225
H6	O13	0.987093
H7	O11	1.068938
H8	O19	0.965515
H9	O17	0.964890
H10	O21	0.964834
O11	H15	1.039564
O11	H12	0.969348
O13	H16	1.038121
O13	H14	1.037327
O17	H18	0.965838
O19	H20	0.965154
O21	H22	0.964893

Solvation input


CPCM Dielectric	-0.14581396Eh
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	-782.16149994	Eh
Nuclear Repulsion	640.96979153	Eh
Electronic Energy	-1423.13129147	Eh
One Electron Energy	-2348.48052753	Eh
Two Electron Energy	925.34923606	Eh
Potential Energy	-1559.40585117	Eh
Kinetic Energy	777.24435123	Eh
Virial Ratio	2.00632639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85358	2.31242	-0.54116
y	4.19595	-2.50290	1.69306
z	-0.42269	-0.63790	-1.06059
μ [Debye]			5.26106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16149994	Eh
Dispersion correction	-0.00722339	Eh
Final Single Point Energy	-782.10031713	Eh
CPCM Dielectric	-0.14581396	Eh
Nuclear Repulsion	640.96979153	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF58_orca
B	0.325949	-0.562003	-0.118907
F	0.100011	-0.883814	1.221310
F	-0.940884	-0.295966	-0.726170
F	1.113795	0.577094	-0.214256
O	0.976923	-1.646892	-0.846503
H	-2.018715	0.869223	-0.247400
H	2.318479	-1.736439	-1.146239
H	3.821872	0.600724	0.205214
H	-1.611906	2.054904	2.913458
H	-5.583847	1.240122	0.326526
O	3.360063	-1.813972	-1.369588
H	3.472883	-1.690573	-2.323971
O	-2.634674	1.507210	0.186357
H	-2.449716	1.427749	1.203953
H	3.855749	-1.036086	-0.890979
H	-3.609956	1.215043	-0.016743
O	-2.089414	1.265062	2.628482
H	-1.429548	0.560174	2.649650
O	4.523577	0.046764	-0.158853
H	4.975098	0.613063	-0.796762
O	-4.996178	0.812205	-0.309290
H	-5.252456	1.177732	-1.165274
H	0.581938	-2.513959	-0.695829

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	1.396708
B1	F4	1.388285
B1	O5	1.459502
B1	F3	1.429829
O5	H23	0.964635
H6	O13	0.987207
H7	O11	1.068079
H8	O19	0.965301
H9	O17	0.965958
H10	O21	0.965779
O11	H15	1.039172
O11	H12	0.968918
O13	H16	1.038165
O13	H14	1.037316
O17	H18	0.965784
O19	H20	0.965139
O21	H22	0.965400

Solvation input


CPCM Dielectric	-0.14586262Eh
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	-782.16153298	Eh
Nuclear Repulsion	641.06209604	Eh
Electronic Energy	-1423.22362901	Eh
One Electron Energy	-2348.65940541	Eh
Two Electron Energy	925.43577640	Eh
Potential Energy	-1559.40624036	Eh
Kinetic Energy	777.24470738	Eh
Virial Ratio	2.00632597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86533	2.31752	-0.54781
y	4.18878	-2.49629	1.69249
z	-0.45826	-0.62320	-1.08146
μ [Debye]			5.29170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16153298	Eh
Dispersion correction	-0.00722551	Eh
Final Single Point Energy	-782.10032114	Eh
CPCM Dielectric	-0.14586262	Eh
Nuclear Repulsion	641.06209604	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF58_orca
B	0.325949	-0.562003	-0.118907
F	0.100011	-0.883814	1.221310
F	-0.940884	-0.295966	-0.726170
F	1.113795	0.577094	-0.214256
O	0.976923	-1.646892	-0.846503
H	-2.018715	0.869223	-0.247400
H	2.318479	-1.736439	-1.146239
H	3.821872	0.600724	0.205214
H	-1.611906	2.054904	2.913458
H	-5.583847	1.240122	0.326526
O	3.360063	-1.813972	-1.369588
H	3.472883	-1.690573	-2.323971
O	-2.634674	1.507210	0.186357
H	-2.449716	1.427749	1.203953
H	3.855749	-1.036086	-0.890979
H	-3.609956	1.215043	-0.016743
O	-2.089414	1.265062	2.628482
H	-1.429548	0.560174	2.649650
O	4.523577	0.046764	-0.158853
H	4.975098	0.613063	-0.796762
O	-4.996178	0.812205	-0.309290
H	-5.252456	1.177732	-1.165274
H	0.581938	-2.513959	-0.695829

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	1.396708
B1	F4	1.388285
B1	O5	1.459502
B1	F3	1.429829
O5	H23	0.964635
H6	O13	0.987207
H7	O11	1.068079
H8	O19	0.965301
H9	O17	0.965958
H10	O21	0.965779
O11	H15	1.039172
O11	H12	0.968918
O13	H16	1.038165
O13	H14	1.037316
O17	H18	0.965784
O19	H20	0.965139
O21	H22	0.965400

Solvation input


CPCM Dielectric	-0.14583339Eh
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	-782.16159210	Eh
Nuclear Repulsion	641.06209604	Eh
Electronic Energy	-1423.22368814	Eh
One Electron Energy	-2348.65986670	Eh
Two Electron Energy	925.43617857	Eh
Potential Energy	-1559.40704680	Eh
Kinetic Energy	777.24545470	Eh
Virial Ratio	2.00632508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86533	2.31796	-0.54737
y	4.18878	-2.49667	1.69211
z	-0.45826	-0.62322	-1.08148
μ [Debye]			5.29064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1615921	Eh
Dispersion correction	-0.00722551	Eh
Final Single Point Energy	-782.10038027	Eh
CPCM Dielectric	-0.14583339	Eh
Nuclear Repulsion	641.06209604	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498302
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 )
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