/5H2O/5H2O-BF3/water CONF4

Title:	/5H2O/5H2O-BF3/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495497
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF4_orca
H	-0.467750	1.279150	-0.589997
O	2.330445	0.708234	-0.059238
H	2.621767	-0.211193	0.051396
O	-0.023315	-1.135947	2.344781
H	0.643014	-1.637668	1.848443
H	1.998545	0.985964	0.829093
H	-0.779175	-1.081936	1.728993
O	0.062541	0.620182	-1.182113
H	1.017894	0.613456	-0.780128
O	-1.050893	2.209725	0.449141
H	-1.875240	1.798185	0.740448
H	-0.409746	2.050341	1.179898
O	0.924073	1.392845	2.171261
H	0.592733	0.483511	2.355996
H	1.232965	1.762746	3.003750
B	-0.580396	-0.751760	-1.333625
F	0.416589	-1.703590	-1.165320
F	-1.579907	-0.902254	-0.373126
F	-1.128923	-0.829744	-2.607606

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.032496
O2	H6	0.988141
O2	H3	0.970801
O4	H7	0.976441
O4	H5	0.970603
O8	H9	1.036502
O8	B16	1.522678
O10	H11	0.966319
O10	H12	0.985129
O13	H15	0.961914
O13	H14	0.985293
B16	F19	1.389241
B16	F18	1.394356
B16	F17	1.388627

Solvation input


CPCM Dielectric	-0.06718552Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44227682	Eh
Nuclear Repulsion	568.78206147	Eh
Electronic Energy	-1274.22433829	Eh
One Electron Energy	-2111.08313160	Eh
Two Electron Energy	836.85879331	Eh
Potential Energy	-1406.43947811	Eh
Kinetic Energy	700.99720130	Eh
Virial Ratio	2.00634107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.23769	-5.94386	1.29383
y	9.72366	-8.83485	0.88881
z	15.49989	-11.69861	3.80128
μ [Debye]			10.45348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44227682	Eh
Dispersion correction	-0.00744313	Eh
Final Single Point Energy	-705.38184529	Eh
CPCM Dielectric	-0.06718552	Eh
Nuclear Repulsion	568.78206147	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF4_orca
H	-0.467140	1.273216	-0.586444
O	2.322722	0.701792	-0.057261
H	2.621307	-0.208167	0.064758
O	-0.021871	-1.137603	2.344538
H	0.648867	-1.622762	1.849286
H	1.995418	0.984879	0.827434
H	-0.763428	-1.084675	1.728269
O	0.058808	0.617122	-1.183482
H	1.016470	0.613021	-0.791835
O	-1.046078	2.213314	0.449893
H	-1.872697	1.812716	0.743888
H	-0.410944	2.053874	1.182861
O	0.921664	1.390410	2.168776
H	0.583138	0.483749	2.354180
H	1.230127	1.753969	3.004630
B	-0.578201	-0.753080	-1.335661
F	0.414747	-1.708178	-1.170953
F	-1.577238	-0.905173	-0.375085
F	-1.130443	-0.828191	-2.605768

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.031278
O2	H6	0.984861
O2	H3	0.965436
O4	H7	0.965658
O4	H5	0.964647
O8	H9	1.034660
O8	B16	1.518681
O10	H11	0.964474
O10	H12	0.982883
O13	H15	0.962277
O13	H14	0.985398
B16	F19	1.387006
B16	F18	1.394243
B16	F17	1.387547

Solvation input


CPCM Dielectric	-0.06727252Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44264091	Eh
Nuclear Repulsion	569.25817110	Eh
Electronic Energy	-1274.70081201	Eh
One Electron Energy	-2111.99877726	Eh
Two Electron Energy	837.29796525	Eh
Potential Energy	-1406.51395967	Eh
Kinetic Energy	701.07131876	Eh
Virial Ratio	2.00623520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24623	-5.93048	1.31574
y	9.75635	-8.83502	0.92133
z	15.52072	-11.71730	3.80342
μ [Debye]			10.49428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44264091	Eh
Dispersion correction	-0.00744876	Eh
Final Single Point Energy	-705.38223268	Eh
CPCM Dielectric	-0.06727252	Eh
Nuclear Repulsion	569.2581711	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF4_orca
H	-0.465531	1.268901	-0.584584
O	2.320590	0.701759	-0.057193
H	2.624793	-0.204040	0.071697
O	-0.019186	-1.138713	2.343531
H	0.658407	-1.613018	1.849643
H	1.988999	0.985811	0.824260
H	-0.755246	-1.087533	1.724557
O	0.057329	0.611959	-1.181928
H	1.013801	0.603273	-0.790680
O	-1.043231	2.217115	0.448549
H	-1.872097	1.825538	0.747080
H	-0.410004	2.059257	1.182578
O	0.917768	1.391050	2.170678
H	0.583362	0.482096	2.352895
H	1.226819	1.747352	3.009612
B	-0.580015	-0.754510	-1.338420
F	0.409505	-1.712051	-1.172418
F	-1.581090	-0.906638	-0.379286
F	-1.129737	-0.827387	-2.608562

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.030425
O2	H6	0.983665
O2	H3	0.964170
O4	H7	0.963085
O4	H5	0.963339
O8	H9	1.033436
O8	B16	1.515894
O10	H11	0.964091
O10	H12	0.982188
O13	H15	0.962431
O13	H14	0.985509
B16	F19	1.385917
B16	F18	1.394716
B16	F17	1.386936

Solvation input


CPCM Dielectric	-0.06758182Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44268345	Eh
Nuclear Repulsion	569.27367603	Eh
Electronic Energy	-1274.71635949	Eh
One Electron Energy	-2112.01061961	Eh
Two Electron Energy	837.29426013	Eh
Potential Energy	-1406.53792829	Eh
Kinetic Energy	701.09524484	Eh
Virial Ratio	2.00620092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27421	-5.94006	1.33415
y	9.77357	-8.84243	0.93114
z	15.54613	-11.73947	3.80666
μ [Debye]			10.52244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44268345	Eh
Dispersion correction	-0.00744848	Eh
Final Single Point Energy	-705.38228574	Eh
CPCM Dielectric	-0.06758182	Eh
Nuclear Repulsion	569.27367603	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF4_orca
H	-0.466200	1.267271	-0.584261
O	2.319305	0.700083	-0.055584
H	2.625302	-0.204784	0.075952
O	-0.014545	-1.139033	2.340859
H	0.665921	-1.610651	1.848437
H	1.989577	0.986030	0.825826
H	-0.750222	-1.089930	1.720724
O	0.054894	0.609327	-1.181166
H	1.012357	0.601983	-0.793122
O	-1.041172	2.221190	0.447437
H	-1.871453	1.833501	0.746856
H	-0.408924	2.062354	1.182048
O	0.916587	1.391860	2.172675
H	0.577441	0.484298	2.354067
H	1.224845	1.744351	3.013568
B	-0.581758	-0.756042	-1.339246
F	0.407505	-1.713833	-1.174176
F	-1.582918	-0.909672	-0.379726
F	-1.131300	-0.828097	-2.609178

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.029915
O2	H6	0.983550
O2	H3	0.964220
O4	H7	0.963431
O4	H5	0.963295
O8	H9	1.033135
O8	B16	1.514776
O10	H11	0.964013
O10	H12	0.982151
O13	H15	0.962483
O13	H14	0.985694
B16	F19	1.385610
B16	F18	1.395207
B16	F17	1.386814

Solvation input


CPCM Dielectric	-0.06754151Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44267911	Eh
Nuclear Repulsion	569.18322796	Eh
Electronic Energy	-1274.62590707	Eh
One Electron Energy	-2111.83038259	Eh
Two Electron Energy	837.20447552	Eh
Potential Energy	-1406.53500750	Eh
Kinetic Energy	701.09232838	Eh
Virial Ratio	2.00620510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28883	-5.95264	1.33619
y	9.79036	-8.85371	0.93665
z	15.55410	-11.74951	3.80459
μ [Debye]			10.52243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44267911	Eh
Dispersion correction	-0.00744582	Eh
Final Single Point Energy	-705.38230354	Eh
CPCM Dielectric	-0.06754151	Eh
Nuclear Repulsion	569.18322796	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF4_orca
H	-0.466200	1.267271	-0.584261
O	2.319305	0.700083	-0.055584
H	2.625302	-0.204784	0.075952
O	-0.014545	-1.139033	2.340859
H	0.665921	-1.610651	1.848437
H	1.989577	0.986030	0.825826
H	-0.750222	-1.089930	1.720724
O	0.054894	0.609327	-1.181166
H	1.012357	0.601983	-0.793122
O	-1.041172	2.221190	0.447437
H	-1.871453	1.833501	0.746856
H	-0.408924	2.062354	1.182048
O	0.916587	1.391860	2.172675
H	0.577441	0.484298	2.354067
H	1.224845	1.744351	3.013568
B	-0.581758	-0.756042	-1.339246
F	0.407505	-1.713833	-1.174176
F	-1.582918	-0.909672	-0.379726
F	-1.131300	-0.828097	-2.609178

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.029915
O2	H6	0.983550
O2	H3	0.964220
O4	H7	0.963431
O4	H5	0.963295
O8	H9	1.033135
O8	B16	1.514776
O10	H11	0.964013
O10	H12	0.982151
O13	H15	0.962483
O13	H14	0.985694
B16	F19	1.385610
B16	F18	1.395207
B16	F17	1.386814

Solvation input


CPCM Dielectric	-0.06754069Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.44268603	Eh
Nuclear Repulsion	569.18322796	Eh
Electronic Energy	-1274.62591399	Eh
One Electron Energy	-2111.83078467	Eh
Two Electron Energy	837.20487068	Eh
Potential Energy	-1406.53539189	Eh
Kinetic Energy	701.09270586	Eh
Virial Ratio	2.00620457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.28883	-5.95271	1.33611
y	9.79036	-8.85387	0.93650
z	15.55410	-11.74970	3.80439
μ [Debye]			10.52182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44268603	Eh
Dispersion correction	-0.00744582	Eh
Final Single Point Energy	-705.38231045	Eh
CPCM Dielectric	-0.06754069	Eh
Nuclear Repulsion	569.18322796	Eh

Report data

This HTML file

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

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