/9H2O/9Agua-BF3/water CONF6

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF6_orca
B	1.362559	-1.369636	-0.830750
F	1.058351	-1.171194	0.522047
F	2.651692	-0.873048	-1.074007
F	1.297809	-2.719361	-1.138302
O	0.412815	-0.636896	-1.710339
H	0.200337	0.397490	-1.483711
H	-0.481320	-1.115515	-1.890822
H	1.437120	3.368392	1.021988
H	3.391617	0.482882	0.161816
H	-0.188161	1.959318	1.955380
O	-1.813663	-1.756573	-2.147578
H	-2.375338	-1.449208	-1.392885
O	-0.101249	1.712927	-1.249942
H	0.451733	2.012769	-0.489611
H	-1.700319	-2.703541	-2.010335
H	-1.030732	1.789258	-0.913064
O	3.586806	1.135913	0.846550
H	3.662111	0.615315	1.652979
O	1.239478	2.426506	0.990044
H	2.113648	1.965003	0.986738
O	-1.060690	1.716043	2.326652
H	-1.138984	2.193387	3.158210
O	-1.541862	-0.981597	2.040754
H	-0.728096	-1.284905	1.622541
H	-1.370060	-0.035678	2.227679
O	-3.155733	-0.756544	-0.076156
H	-2.608163	-0.906027	0.737166
H	-4.037355	-1.085868	0.127265
O	-2.540441	1.962787	-0.108291
H	-2.166105	2.019835	0.787817
H	-2.886829	1.051150	-0.152463

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.402725
B1	F2	1.400707
B1	O5	1.487481
B1	F4	1.385835
O5	H7	1.030111
O5	H6	1.080028
H8	O19	0.962929
H9	O17	0.966131
H10	O21	0.978945
O11	H15	0.963551
O11	H12	0.989704
O13	H14	0.986812
O13	H16	0.991591
O17	H18	0.962819
O19	H20	0.988519
O21	H22	0.962017
O23	H24	0.963905
O23	H25	0.979398
O26	H28	0.962856
O26	H27	0.991802
O29	H30	0.972827
O29	H31	0.976226

Solvation input


CPCM Dielectric	-0.07972703Eh
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	-1010.61216586	Eh
Nuclear Repulsion	1086.52757634	Eh
Electronic Energy	-2097.13974220	Eh
One Electron Energy	-3565.88596252	Eh
Two Electron Energy	1468.74622032	Eh
Potential Energy	-2014.92520970	Eh
Kinetic Energy	1004.31304384	Eh
Virial Ratio	2.00627207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.83084	14.41663	-1.41421
y	15.32362	-13.89202	1.43160
z	9.13019	-5.97830	3.15188
μ [Debye]			9.50505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61216586	Eh
Dispersion correction	-0.01326732	Eh
Final Single Point Energy	-1010.51503079	Eh
CPCM Dielectric	-0.07972703	Eh
Nuclear Repulsion	1086.52757634	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF6_orca
B	1.362401	-1.369503	-0.830494
F	1.060076	-1.171491	0.522858
F	2.652090	-0.875010	-1.075071
F	1.295467	-2.718876	-1.138736
O	0.413220	-0.636023	-1.710026
H	0.200169	0.397937	-1.482084
H	-0.480723	-1.114363	-1.892219
H	1.437658	3.368142	1.020735
H	3.391400	0.485727	0.160068
H	-0.188885	1.956072	1.955288
O	-1.813854	-1.755800	-2.147156
H	-2.374728	-1.450405	-1.391181
O	-0.099249	1.713444	-1.249540
H	0.451705	2.011751	-0.487098
H	-1.701006	-2.703410	-2.013053
H	-1.029710	1.789079	-0.915011
O	3.587071	1.135239	0.848144
H	3.660728	0.610759	1.652243
O	1.239614	2.426286	0.992221
H	2.113823	1.964752	0.986205
O	-1.063931	1.718586	2.324513
H	-1.138163	2.191644	3.158948
O	-1.539931	-0.982070	2.041253
H	-0.724856	-1.277429	1.619701
H	-1.376024	-0.034782	2.229485
O	-3.156038	-0.758114	-0.075274
H	-2.605720	-0.907291	0.736362
H	-4.036737	-1.088248	0.130509
O	-2.539592	1.960889	-0.111706
H	-2.169780	2.027043	0.785884
H	-2.885480	1.048791	-0.148390

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.402726
B1	F2	1.400775
B1	O5	1.487452
B1	F4	1.385749
O5	H7	1.030115
O5	H6	1.080010
H8	O19	0.962874
H9	O17	0.966231
H10	O21	0.978996
O11	H15	0.963682
O11	H12	0.989618
O13	H14	0.986841
O13	H16	0.991659
O17	H18	0.962850
O19	H20	0.988580
O21	H22	0.962069
O23	H24	0.963997
O23	H25	0.979618
O26	H28	0.962791
O26	H27	0.991895
O29	H30	0.973039
O29	H31	0.976170

Solvation input


CPCM Dielectric	-0.07972483Eh
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	-1010.61217661	Eh
Nuclear Repulsion	1086.51955478	Eh
Electronic Energy	-2097.13173139	Eh
One Electron Energy	-3565.86299244	Eh
Two Electron Energy	1468.73126104	Eh
Potential Energy	-2014.92332935	Eh
Kinetic Energy	1004.31115274	Eh
Virial Ratio	2.00627398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.83314	14.41451	-1.41863
y	15.32868	-13.89262	1.43605
z	9.13030	-5.97868	3.15161
μ [Debye]			9.51305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61217661	Eh
Dispersion correction	-0.01326908	Eh
Final Single Point Energy	-1010.51504532	Eh
CPCM Dielectric	-0.07972483	Eh
Nuclear Repulsion	1086.51955478	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF6_orca
B	1.362401	-1.369503	-0.830494
F	1.060076	-1.171491	0.522858
F	2.652090	-0.875010	-1.075071
F	1.295467	-2.718876	-1.138736
O	0.413220	-0.636023	-1.710026
H	0.200169	0.397937	-1.482084
H	-0.480723	-1.114363	-1.892219
H	1.437658	3.368142	1.020735
H	3.391400	0.485727	0.160068
H	-0.188885	1.956072	1.955288
O	-1.813854	-1.755800	-2.147156
H	-2.374728	-1.450405	-1.391181
O	-0.099249	1.713444	-1.249540
H	0.451705	2.011751	-0.487098
H	-1.701006	-2.703410	-2.013053
H	-1.029710	1.789079	-0.915011
O	3.587071	1.135239	0.848144
H	3.660728	0.610759	1.652243
O	1.239614	2.426286	0.992221
H	2.113823	1.964752	0.986205
O	-1.063931	1.718586	2.324513
H	-1.138163	2.191644	3.158948
O	-1.539931	-0.982070	2.041253
H	-0.724856	-1.277429	1.619701
H	-1.376024	-0.034782	2.229485
O	-3.156038	-0.758114	-0.075274
H	-2.605720	-0.907291	0.736362
H	-4.036737	-1.088248	0.130509
O	-2.539592	1.960889	-0.111706
H	-2.169780	2.027043	0.785884
H	-2.885480	1.048791	-0.148390

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.402726
B1	F2	1.400775
B1	O5	1.487452
B1	F4	1.385749
O5	H7	1.030115
O5	H6	1.080010
H8	O19	0.962874
H9	O17	0.966231
H10	O21	0.978996
O11	H15	0.963682
O11	H12	0.989618
O13	H14	0.986841
O13	H16	0.991659
O17	H18	0.962850
O19	H20	0.988580
O21	H22	0.962069
O23	H24	0.963997
O23	H25	0.979618
O26	H28	0.962791
O26	H27	0.991895
O29	H30	0.973039
O29	H31	0.976170

Solvation input


CPCM Dielectric	-0.07972477Eh
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	-1010.61218247	Eh
Nuclear Repulsion	1086.51955478	Eh
Electronic Energy	-2097.13173725	Eh
One Electron Energy	-3565.86323247	Eh
Two Electron Energy	1468.73149522	Eh
Potential Energy	-2014.92370446	Eh
Kinetic Energy	1004.31152199	Eh
Virial Ratio	2.00627361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.83314	14.41450	-1.41864
y	15.32868	-13.89247	1.43620
z	9.13030	-5.97869	3.15161
μ [Debye]			9.51321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61218247	Eh
Dispersion correction	-0.01326908	Eh
Final Single Point Energy	-1010.51505118	Eh
CPCM Dielectric	-0.07972477	Eh
Nuclear Repulsion	1086.51955478	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498006
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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