/7H2O/7H2O-BF3/water CONF63

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF63_orca
O	0.368816	1.455086	1.489071
H	1.332574	1.124911	1.384222
H	0.186986	1.970962	0.626259
H	2.649346	-0.342189	0.976592
O	1.372311	-0.686898	-2.853085
H	1.878985	-1.449033	-2.555397
O	-0.999930	-0.596292	1.363742
H	-0.241786	0.587795	1.452278
H	0.559727	-0.726435	-2.328529
H	-1.947266	-0.411150	1.562818
O	2.738990	0.617663	1.000913
H	2.764912	0.888090	0.055305
O	-3.562530	-0.108990	2.061298
H	-4.119873	-0.461015	1.358999
H	-3.702309	-0.713776	2.797994
O	0.079362	2.626847	-0.779933
H	0.920381	2.306711	-1.175839
H	-0.606862	2.122555	-1.232192
O	2.418516	1.445131	-1.582806
H	2.103292	0.669582	-2.105889
H	3.097309	1.871942	-2.115418
B	-0.763673	-1.436324	0.203527
F	-1.714342	-2.455861	0.104999
F	-0.816882	-0.681081	-1.006422
F	0.521304	-1.986069	0.308570

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.024128
O1	H3	1.021584
O1	H8	1.061312
H4	O11	0.964336
O5	H6	0.962386
O5	H9	0.967995
O7	H10	0.985573
O7	B22	1.451747
O11	H12	0.983858
O13	H14	0.963212
O13	H15	0.963341
O16	H18	0.964236
O16	H17	0.983128
O19	H20	0.987147
O19	H21	0.962602
B22	F24	1.427305
B22	F23	1.397475
B22	F25	1.401577

Solvation input


CPCM Dielectric	-0.07594958Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02190268	Eh
Nuclear Repulsion	797.79993383	Eh
Electronic Energy	-1655.82183650	Eh
One Electron Energy	-2779.64148173	Eh
Two Electron Energy	1123.81964523	Eh
Potential Energy	-1710.71901027	Eh
Kinetic Energy	852.69710760	Eh
Virial Ratio	2.00624465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.19337	-6.57158	0.62179
y	14.34883	-13.31689	1.03194
z	-0.85348	0.00429	-0.84919
μ [Debye]			3.74658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02190268	Eh
Dispersion correction	-0.00972528	Eh
Final Single Point Energy	-857.94736422	Eh
CPCM Dielectric	-0.07594958	Eh
Nuclear Repulsion	797.79993383	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF63_orca
O	0.370307	1.454276	1.488681
H	1.334212	1.125111	1.382250
H	0.185818	1.968928	0.625736
H	2.649549	-0.344432	0.970700
O	1.372067	-0.687919	-2.847681
H	1.883837	-1.447939	-2.551628
O	-0.998932	-0.596928	1.365369
H	-0.239000	0.585709	1.454635
H	0.561410	-0.732510	-2.320324
H	-1.946955	-0.411755	1.562817
O	2.739990	0.615168	0.998652
H	2.765576	0.889492	0.054206
O	-3.561456	-0.108601	2.058124
H	-4.116924	-0.462177	1.355348
H	-3.702472	-0.712566	2.795058
O	0.079160	2.628857	-0.778265
H	0.919321	2.309294	-1.176137
H	-0.608178	2.127631	-1.231984
O	2.416402	1.446686	-1.583420
H	2.101513	0.669521	-2.104626
H	3.094338	1.873437	-2.117223
B	-0.764800	-1.436081	0.203772
F	-1.717176	-2.454488	0.105203
F	-0.819767	-0.679742	-1.005161
F	0.519494	-1.986815	0.306900

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.024104
O1	H3	1.021556
O1	H8	1.061519
H4	O11	0.964258
O5	H6	0.962905
O5	H9	0.968121
O7	H10	0.985912
O7	B22	1.452000
O11	H12	0.983812
O13	H14	0.963045
O13	H15	0.963188
O16	H18	0.964117
O16	H17	0.983002
O19	H20	0.987318
O19	H21	0.962631
B22	F24	1.427091
B22	F23	1.397816
B22	F25	1.401197

Solvation input


CPCM Dielectric	-0.07593379Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02193727	Eh
Nuclear Repulsion	797.93937370	Eh
Electronic Energy	-1655.96131097	Eh
One Electron Energy	-2779.92074402	Eh
Two Electron Energy	1123.95943305	Eh
Potential Energy	-1710.71907051	Eh
Kinetic Energy	852.69713324	Eh
Virial Ratio	2.00624466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.21328	-6.58462	0.62866
y	14.34454	-13.31419	1.03035
z	-0.85729	0.00247	-0.85482
μ [Debye]			3.75942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02193727	Eh
Dispersion correction	-0.00972906	Eh
Final Single Point Energy	-857.94735966	Eh
CPCM Dielectric	-0.07593379	Eh
Nuclear Repulsion	797.9393737	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF63_orca
O	0.374921	1.451067	1.487384
H	1.336976	1.118007	1.377875
H	0.191724	1.972932	0.628364
H	2.654765	-0.349287	0.961895
O	1.376387	-0.693235	-2.831206
H	1.888857	-1.451292	-2.528790
O	-0.996858	-0.597873	1.368458
H	-0.237761	0.584448	1.448805
H	0.564635	-0.736564	-2.304670
H	-1.946612	-0.413226	1.561464
O	2.743336	0.610386	0.988988
H	2.765375	0.884438	0.044601
O	-3.558248	-0.108311	2.049788
H	-4.111644	-0.461929	1.345765
H	-3.700606	-0.713509	2.785101
O	0.076563	2.635808	-0.773406
H	0.915920	2.317949	-1.173930
H	-0.611778	2.136682	-1.227329
O	2.409297	1.452507	-1.586543
H	2.094658	0.673046	-2.105427
H	3.086776	1.879149	-2.121065
B	-0.767234	-1.436702	0.204976
F	-1.722485	-2.453728	0.107529
F	-0.825510	-0.680149	-1.003118
F	0.515783	-1.988482	0.305222

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.023949
O1	H3	1.021675
O1	H8	1.062025
H4	O11	0.964132
O5	H6	0.963707
O5	H9	0.968534
O7	H10	0.986599
O7	B22	1.452602
O11	H12	0.983594
O13	H14	0.962778
O13	H15	0.962920
O16	H18	0.963839
O16	H17	0.982840
O19	H20	0.987825
O19	H21	0.962660
B22	F24	1.426625
B22	F23	1.398693
B22	F25	1.400230

Solvation input


CPCM Dielectric	-0.07593150Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02204871	Eh
Nuclear Repulsion	798.28616688	Eh
Electronic Energy	-1656.30821558	Eh
One Electron Energy	-2780.60538708	Eh
Two Electron Energy	1124.29717149	Eh
Potential Energy	-1710.72019213	Eh
Kinetic Energy	852.69814343	Eh
Virial Ratio	2.00624360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24617	-6.61657	0.62960
y	14.35150	-13.31928	1.03222
z	-0.87096	0.00508	-0.86588
μ [Debye]			3.78004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02204871	Eh
Dispersion correction	-0.00973992	Eh
Final Single Point Energy	-857.94737004	Eh
CPCM Dielectric	-0.0759315	Eh
Nuclear Repulsion	798.28616688	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF63_orca
O	0.374921	1.451067	1.487384
H	1.336976	1.118007	1.377875
H	0.191724	1.972932	0.628364
H	2.654765	-0.349287	0.961895
O	1.376387	-0.693235	-2.831206
H	1.888857	-1.451292	-2.528790
O	-0.996858	-0.597873	1.368458
H	-0.237761	0.584448	1.448805
H	0.564635	-0.736564	-2.304670
H	-1.946612	-0.413226	1.561464
O	2.743336	0.610386	0.988988
H	2.765375	0.884438	0.044601
O	-3.558248	-0.108311	2.049788
H	-4.111644	-0.461929	1.345765
H	-3.700606	-0.713509	2.785101
O	0.076563	2.635808	-0.773406
H	0.915920	2.317949	-1.173930
H	-0.611778	2.136682	-1.227329
O	2.409297	1.452507	-1.586543
H	2.094658	0.673046	-2.105427
H	3.086776	1.879149	-2.121065
B	-0.767234	-1.436702	0.204976
F	-1.722485	-2.453728	0.107529
F	-0.825510	-0.680149	-1.003118
F	0.515783	-1.988482	0.305222

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.023949
O1	H3	1.021675
O1	H8	1.062025
H4	O11	0.964132
O5	H6	0.963707
O5	H9	0.968534
O7	H10	0.986599
O7	B22	1.452602
O11	H12	0.983594
O13	H14	0.962778
O13	H15	0.962920
O16	H18	0.963839
O16	H17	0.982840
O19	H20	0.987825
O19	H21	0.962660
B22	F24	1.426625
B22	F23	1.398693
B22	F25	1.400230

Solvation input


CPCM Dielectric	-0.07592709Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02210955	Eh
Nuclear Repulsion	798.28616688	Eh
Electronic Energy	-1656.30827642	Eh
One Electron Energy	-2780.60547599	Eh
Two Electron Energy	1124.29719956	Eh
Potential Energy	-1710.72090978	Eh
Kinetic Energy	852.69880023	Eh
Virial Ratio	2.00624290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24617	-6.61703	0.62914
y	14.35150	-13.31928	1.03222
z	-0.87096	0.00475	-0.86620
μ [Debye]			3.78002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02210955	Eh
Dispersion correction	-0.00973992	Eh
Final Single Point Energy	-857.94743087	Eh
CPCM Dielectric	-0.07592709	Eh
Nuclear Repulsion	798.28616688	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF63_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496457
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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