/6H2O/6Agua-BF3/water CONF57

Title:	/6H2O/6Agua-BF3/water CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498141
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF57_orca
B	0.681652	0.057117	0.458255
F	1.213190	1.245781	-0.020071
F	1.522805	-0.514396	1.399126
F	-0.581576	0.279147	1.017370
O	0.566239	-0.880157	-0.713262
H	0.325300	-1.855309	-0.476121
H	-0.078500	-0.540237	-1.461930
H	0.136035	2.799638	-2.646882
H	-1.192370	2.638805	0.658211
H	-1.171375	-2.035326	2.434099
O	-0.976815	-0.030855	-2.485307
H	-0.919096	0.963441	-2.464293
O	-0.022661	-3.255456	-0.095199
H	0.788860	-3.775236	-0.112501
H	-1.876020	-0.239581	-2.207510
H	-0.259240	-3.178260	0.859984
O	-0.991322	3.463287	0.204094
H	-0.064250	3.616408	0.412763
O	-0.781825	2.611389	-2.422939
H	-0.874684	2.914711	-1.494655
O	-0.626884	-2.826177	2.510703
H	0.215550	-2.494927	2.840005

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	1.385425
B1	F2	1.387174
B1	O5	1.504744
B1	F4	1.399161
O5	H7	1.044863
O5	H6	1.032090
H8	O19	0.963356
H9	O17	0.962504
H10	O21	0.963215
O11	H15	0.964006
O11	H12	0.996192
O13	H14	0.963866
O13	H16	0.987068
O17	H18	0.962523
O19	H20	0.980988
O21	H22	0.963256

Solvation input


CPCM Dielectric	-0.06326100Eh
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	-781.72500137	Eh
Nuclear Repulsion	664.76564021	Eh
Electronic Energy	-1446.49064158	Eh
One Electron Energy	-2408.52908728	Eh
Two Electron Energy	962.03844570	Eh
Potential Energy	-1558.65050467	Eh
Kinetic Energy	776.92550330	Eh
Virial Ratio	2.00617755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.12528	6.94154	-0.18373
y	-2.28029	1.46605	-0.81424
z	-5.98900	6.40035	0.41135
μ [Debye]			2.36532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72500137	Eh
Dispersion correction	-0.00790693	Eh
Final Single Point Energy	-781.66368434	Eh
CPCM Dielectric	-0.063261	Eh
Nuclear Repulsion	664.76564021	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF57_orca
B	0.686794	0.054783	0.458136
F	1.230263	1.238619	-0.019631
F	1.523207	-0.524163	1.399670
F	-0.573842	0.287875	1.017273
O	0.566011	-0.882357	-0.712409
H	0.321271	-1.856857	-0.475849
H	-0.077450	-0.539417	-1.460532
H	0.139253	2.798230	-2.641272
H	-1.197021	2.637793	0.654399
H	-1.169342	-2.034807	2.435043
O	-0.976734	-0.029532	-2.483577
H	-0.918910	0.964692	-2.463295
O	-0.025541	-3.257216	-0.095475
H	0.787343	-3.774910	-0.112002
H	-1.875806	-0.237145	-2.204494
H	-0.261822	-3.178922	0.859737
O	-1.000921	3.464155	0.200266
H	-0.075187	3.624356	0.411876
O	-0.780689	2.613911	-2.425160
H	-0.879329	2.917638	-1.497690
O	-0.625691	-2.826660	2.509938
H	0.217142	-2.496256	2.838993

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	1.386092
B1	F2	1.387475
B1	O5	1.504326
B1	F4	1.398631
O5	H7	1.044671
O5	H6	1.032235
H8	O19	0.962793
H9	O17	0.963102
H10	O21	0.963430
O11	H15	0.964013
O11	H12	0.996111
O13	H14	0.963878
O13	H16	0.987111
O17	H18	0.963030
O19	H20	0.980908
O21	H22	0.963230

Solvation input


CPCM Dielectric	-0.06344511Eh
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	-781.72500382	Eh
Nuclear Repulsion	664.48386172	Eh
Electronic Energy	-1446.20886555	Eh
One Electron Energy	-2407.95778948	Eh
Two Electron Energy	961.74892394	Eh
Potential Energy	-1558.64901911	Eh
Kinetic Energy	776.92401529	Eh
Virial Ratio	2.00617948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.18703	6.98772	-0.19930
y	-2.25390	1.44890	-0.80500
z	-5.98394	6.40644	0.42250
μ [Debye]			2.36572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72500382	Eh
Dispersion correction	-0.00790118	Eh
Final Single Point Energy	-781.66376937	Eh
CPCM Dielectric	-0.06344511	Eh
Nuclear Repulsion	664.48386172	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF57_orca
B	0.697838	0.050720	0.457591
F	1.253762	1.229336	-0.019806
F	1.529489	-0.537108	1.399784
F	-0.559248	0.296202	1.016515
O	0.568009	-0.885370	-0.711704
H	0.326563	-1.861328	-0.475683
H	-0.080251	-0.541664	-1.454545
H	0.145267	2.799578	-2.635197
H	-1.213152	2.638800	0.646627
H	-1.164874	-2.033042	2.437203
O	-0.976277	-0.026750	-2.479400
H	-0.916608	0.967089	-2.460981
O	-0.034427	-3.257691	-0.095610
H	0.776395	-3.778627	-0.114011
H	-1.875824	-0.230672	-2.199023
H	-0.267438	-3.178981	0.860655
O	-1.019916	3.466696	0.193015
H	-0.095882	3.632382	0.409178
O	-0.776788	2.618343	-2.427153
H	-0.881008	2.921216	-1.500111
O	-0.623562	-2.826946	2.509887
H	0.220890	-2.498362	2.836737

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	1.387412
B1	F2	1.387838
B1	O5	1.503453
B1	F4	1.397470
O5	H7	1.044120
O5	H6	1.032713
H8	O19	0.962452
H9	O17	0.963595
H10	O21	0.963631
O11	H15	0.964044
O11	H12	0.995799
O13	H14	0.963922
O13	H16	0.987387
O17	H18	0.963336
O19	H20	0.980816
O21	H22	0.963274

Solvation input


CPCM Dielectric	-0.06378604Eh
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	-781.72494666	Eh
Nuclear Repulsion	664.06235707	Eh
Electronic Energy	-1445.78730373	Eh
One Electron Energy	-2407.11112787	Eh
Two Electron Energy	961.32382414	Eh
Potential Energy	-1558.65044911	Eh
Kinetic Energy	776.92550245	Eh
Virial Ratio	2.00617748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29796	7.07686	-0.22110
y	-2.21772	1.41504	-0.80268
z	-5.97335	6.41233	0.43898
μ [Debye]			2.39237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72494666	Eh
Dispersion correction	-0.00789112	Eh
Final Single Point Energy	-781.6638389	Eh
CPCM Dielectric	-0.06378604	Eh
Nuclear Repulsion	664.06235707	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF57_orca
B	0.724329	0.041525	0.454612
F	1.319215	1.203848	-0.020014
F	1.535787	-0.572048	1.402324
F	-0.525799	0.326600	1.006768
O	0.571359	-0.893013	-0.711441
H	0.319274	-1.867506	-0.475214
H	-0.074856	-0.541251	-1.450287
H	0.169315	2.798471	-2.613766
H	-1.250680	2.634932	0.628124
H	-1.150846	-2.026261	2.444852
O	-0.981305	-0.019984	-2.466607
H	-0.913262	0.972814	-2.456127
O	-0.051364	-3.260025	-0.096027
H	0.755829	-3.786733	-0.116638
H	-1.880208	-0.212286	-2.175340
H	-0.279258	-3.179045	0.862147
O	-1.067865	3.464679	0.173091
H	-0.151736	3.653394	0.406645
O	-0.761522	2.627900	-2.434418
H	-0.889016	2.930453	-1.509484
O	-0.617320	-2.826431	2.509802
H	0.232766	-2.506177	2.831033

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	1.390357
B1	F2	1.389300
B1	O5	1.502145
B1	F4	1.396053
O5	H6	1.033918
O5	H7	1.042700
H8	O19	0.963181
H9	O17	0.963824
H10	O21	0.963919
O11	H15	0.964284
O11	H12	0.995182
O13	H14	0.964057
O13	H16	0.988226
O17	H18	0.964082
O19	H20	0.981476
O21	H22	0.963534

Solvation input


CPCM Dielectric	-0.06439705Eh
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	-781.72481330	Eh
Nuclear Repulsion	663.13137075	Eh
Electronic Energy	-1444.85618405	Eh
One Electron Energy	-2405.24020368	Eh
Two Electron Energy	960.38401963	Eh
Potential Energy	-1558.63446705	Eh
Kinetic Energy	776.90965375	Eh
Virial Ratio	2.00619784

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56309	7.28944	-0.27364
y	-2.12581	1.34593	-0.77989
z	-5.92394	6.41991	0.49597
μ [Debye]			2.45003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7248133	Eh
Dispersion correction	-0.0078706	Eh
Final Single Point Energy	-781.66393071	Eh
CPCM Dielectric	-0.06439705	Eh
Nuclear Repulsion	663.13137075	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF57_orca
B	0.722231	0.042660	0.453675
F	1.315727	1.205463	-0.019151
F	1.533406	-0.570799	1.399961
F	-0.528593	0.326574	1.005791
O	0.570753	-0.891378	-0.713405
H	0.318868	-1.865563	-0.476131
H	-0.077130	-0.540576	-1.451309
H	0.173584	2.795844	-2.610954
H	-1.247347	2.630157	0.626938
H	-1.149399	-2.025274	2.447579
O	-0.982994	-0.019904	-2.467733
H	-0.912805	0.972821	-2.457026
O	-0.050436	-3.257794	-0.095809
H	0.755348	-3.786620	-0.117661
H	-1.881128	-0.211270	-2.173855
H	-0.277769	-3.177231	0.862391
O	-1.067879	3.461181	0.173428
H	-0.153307	3.654226	0.407798
O	-0.757730	2.626397	-2.434169
H	-0.887972	2.928842	-1.509474
O	-0.616809	-2.825959	2.511178
H	0.234209	-2.507938	2.831990

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	1.389170
B1	F2	1.388493
B1	O5	1.502481
B1	F4	1.396424
O5	H6	1.033819
O5	H7	1.042745
H8	O19	0.962970
H9	O17	0.963577
H10	O21	0.963739
O11	H15	0.964173
O11	H12	0.995261
O13	H14	0.964066
O13	H16	0.988088
O17	H18	0.963658
O19	H20	0.981579
O21	H22	0.963478

Solvation input


CPCM Dielectric	-0.06433210Eh
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	-781.72488808	Eh
Nuclear Repulsion	663.36341106	Eh
Electronic Energy	-1445.08829915	Eh
One Electron Energy	-2405.70777575	Eh
Two Electron Energy	960.61947661	Eh
Potential Energy	-1558.64721374	Eh
Kinetic Energy	776.92232566	Eh
Virial Ratio	2.00618152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.54020	7.27429	-0.26590
y	-2.13486	1.35365	-0.78122
z	-5.91389	6.41516	0.50128
μ [Debye]			2.45423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72488808	Eh
Dispersion correction	-0.0078757	Eh
Final Single Point Energy	-781.66394932	Eh
CPCM Dielectric	-0.0643321	Eh
Nuclear Repulsion	663.36341106	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF57_orca
B	0.713964	0.047580	0.450578
F	1.302976	1.212550	-0.017625
F	1.522952	-0.564698	1.395201
F	-0.540798	0.326212	0.999818
O	0.568691	-0.885521	-0.719440
H	0.317117	-1.858907	-0.479811
H	-0.080596	-0.537131	-1.457857
H	0.186948	2.785194	-2.604110
H	-1.237974	2.615398	0.625684
H	-1.144317	-2.023727	2.455696
O	-0.989873	-0.019776	-2.471344
H	-0.914467	0.972935	-2.460264
O	-0.047693	-3.251159	-0.095579
H	0.756273	-3.782456	-0.118994
H	-1.886151	-0.209219	-2.171222
H	-0.275387	-3.171436	0.862130
O	-1.065670	3.449499	0.175849
H	-0.154566	3.651931	0.412133
O	-0.745846	2.621603	-2.432115
H	-0.879432	2.921780	-1.507336
O	-0.612907	-2.825050	2.515908
H	0.239545	-2.511718	2.836808

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	1.386239
B1	F2	1.386832
B1	O5	1.503570
B1	F4	1.397758
O5	H6	1.033534
O5	H7	1.043173
H8	O19	0.962522
H9	O17	0.963205
H10	O21	0.963401
O11	H15	0.963990
O11	H12	0.995632
O13	H14	0.963943
O13	H16	0.987627
O17	H18	0.962767
O19	H20	0.981411
O21	H22	0.963238

Solvation input


CPCM Dielectric	-0.06401670Eh
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	-781.72508437	Eh
Nuclear Repulsion	664.09734699	Eh
Electronic Energy	-1445.82243136	Eh
One Electron Energy	-2407.17085723	Eh
Two Electron Energy	961.34842587	Eh
Potential Energy	-1558.65881132	Eh
Kinetic Energy	776.93372695	Eh
Virial Ratio	2.00616701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.44706	7.21055	-0.23650
y	-2.17480	1.38749	-0.78730
z	-5.88238	6.39543	0.51305
μ [Debye]			2.46306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72508437	Eh
Dispersion correction	-0.00789362	Eh
Final Single Point Energy	-781.66396178	Eh
CPCM Dielectric	-0.0640167	Eh
Nuclear Repulsion	664.09734699	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF57_orca
B	0.713964	0.047580	0.450578
F	1.302976	1.212550	-0.017625
F	1.522952	-0.564698	1.395201
F	-0.540798	0.326212	0.999818
O	0.568691	-0.885521	-0.719440
H	0.317117	-1.858907	-0.479811
H	-0.080596	-0.537131	-1.457857
H	0.186948	2.785194	-2.604110
H	-1.237974	2.615398	0.625684
H	-1.144317	-2.023727	2.455696
O	-0.989873	-0.019776	-2.471344
H	-0.914467	0.972935	-2.460264
O	-0.047693	-3.251159	-0.095579
H	0.756273	-3.782456	-0.118994
H	-1.886151	-0.209219	-2.171222
H	-0.275387	-3.171436	0.862130
O	-1.065670	3.449499	0.175849
H	-0.154566	3.651931	0.412133
O	-0.745846	2.621603	-2.432115
H	-0.879432	2.921780	-1.507336
O	-0.612907	-2.825050	2.515908
H	0.239545	-2.511718	2.836808

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	1.386239
B1	F2	1.386832
B1	O5	1.503570
B1	F4	1.397758
O5	H6	1.033534
O5	H7	1.043173
H8	O19	0.962522
H9	O17	0.963205
H10	O21	0.963401
O11	H15	0.963990
O11	H12	0.995632
O13	H14	0.963943
O13	H16	0.987627
O17	H18	0.962767
O19	H20	0.981411
O21	H22	0.963238

Solvation input


CPCM Dielectric	-0.06401654Eh
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	-781.72504491	Eh
Nuclear Repulsion	664.09734699	Eh
Electronic Energy	-1445.82239190	Eh
One Electron Energy	-2407.16846044	Eh
Two Electron Energy	961.34606854	Eh
Potential Energy	-1558.65604700	Eh
Kinetic Energy	776.93100209	Eh
Virial Ratio	2.00617049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.44706	7.21079	-0.23626
y	-2.17480	1.38770	-0.78710
z	-5.88238	6.39544	0.51305
μ [Debye]			2.46248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72504491	Eh
Dispersion correction	-0.00789362	Eh
Final Single Point Energy	-781.66392232	Eh
CPCM Dielectric	-0.06401654	Eh
Nuclear Repulsion	664.09734699	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances