/6H2O/6Agua-BF3/water CONF49

Title:	/6H2O/6Agua-BF3/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498135
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF49_orca
B	1.083014	-0.012387	0.309022
F	2.211935	0.745156	0.023370
F	1.416352	-1.130771	1.075336
F	0.145380	0.761433	0.981417
O	0.527016	-0.509818	-0.994085
H	-0.216008	-1.237344	-0.919060
H	0.187701	0.236794	-1.625901
H	1.744963	3.048433	-1.055173
H	-0.951486	-1.319165	3.609178
H	-2.712997	-0.296898	1.014789
O	-0.285974	1.319558	-2.521877
H	-1.173786	1.558077	-2.231864
O	-1.268799	-2.240609	-0.828446
H	-1.904081	-1.883881	-0.152089
H	0.275873	2.103966	-2.305376
H	-0.873518	-3.014504	-0.410322
O	-0.977512	-2.015146	2.944304
H	-0.185879	-1.863816	2.415076
O	1.314645	3.379987	-1.850553
H	2.014355	3.379504	-2.512485
O	-2.824111	-1.250278	1.090171
H	-2.220501	-1.509058	1.821649

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	F4	1.389270
B1	F2	1.389220
B1	F3	1.396114
B1	O5	1.501552
O5	H7	1.035256
O5	H6	1.042597
H8	O19	0.963188
H9	O17	0.962873
H10	O21	0.962789
O11	H12	0.963955
O11	H15	0.988858
O13	H14	0.994131
O13	H16	0.964359
O17	H18	0.964192
O19	H20	0.963197
O21	H22	0.983042

Solvation input


CPCM Dielectric	-0.06807692Eh
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	-781.72548661	Eh
Nuclear Repulsion	662.45505036	Eh
Electronic Energy	-1444.18053697	Eh
One Electron Energy	-2403.71696515	Eh
Two Electron Energy	959.53642818	Eh
Potential Energy	-1558.65636166	Eh
Kinetic Energy	776.93087505	Eh
Virial Ratio	2.00617122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.94782	10.44507	-0.50275
y	-0.44705	1.57321	1.12616
z	-4.66209	4.43535	-0.22674
μ [Debye]			3.18731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72548661	Eh
Dispersion correction	-0.0079197	Eh
Final Single Point Energy	-781.66382326	Eh
CPCM Dielectric	-0.06807692	Eh
Nuclear Repulsion	662.45505036	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF49_orca
B	1.084707	-0.013907	0.308524
F	2.215181	0.740351	0.019332
F	1.417297	-1.131649	1.076036
F	0.151210	0.764110	0.982014
O	0.526976	-0.510192	-0.993934
H	-0.217273	-1.236474	-0.918565
H	0.190221	0.236170	-1.628186
H	1.739043	3.043358	-1.055051
H	-0.951090	-1.315371	3.608072
H	-2.708951	-0.298353	1.010333
O	-0.284384	1.319406	-2.522153
H	-1.173842	1.552860	-2.233006
O	-1.269329	-2.239561	-0.827946
H	-1.904915	-1.882099	-0.151755
H	0.273152	2.106121	-2.302740
H	-0.873840	-3.013041	-0.409205
O	-0.978823	-2.013312	2.945344
H	-0.186728	-1.865645	2.415928
O	1.312296	3.381386	-1.849756
H	2.014939	3.385273	-2.508804
O	-2.826608	-1.250769	1.090711
H	-2.222649	-1.509428	1.821876

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	F4	1.389358
B1	F2	1.389427
B1	F3	1.396079
B1	O5	1.501253
O5	H7	1.035730
O5	H6	1.042628
H8	O19	0.963292
H9	O17	0.962860
H10	O21	0.963016
O11	H12	0.963972
O11	H15	0.988893
O13	H14	0.994476
O13	H16	0.964379
O17	H18	0.964106
O19	H20	0.963362
O21	H22	0.982992

Solvation input


CPCM Dielectric	-0.06822276Eh
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	-781.72535526	Eh
Nuclear Repulsion	662.36255683	Eh
Electronic Energy	-1444.08791209	Eh
One Electron Energy	-2403.51727711	Eh
Two Electron Energy	959.42936502	Eh
Potential Energy	-1558.65372412	Eh
Kinetic Energy	776.92836886	Eh
Virial Ratio	2.00617430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96995	10.46296	-0.50699
y	-0.44099	1.56267	1.12168
z	-4.65811	4.42818	-0.22993
μ [Debye]			3.18291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72535526	Eh
Dispersion correction	-0.00791952	Eh
Final Single Point Energy	-781.66371774	Eh
CPCM Dielectric	-0.06822276	Eh
Nuclear Repulsion	662.36255683	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF49_orca
B	1.085898	-0.014537	0.307788
F	2.215142	0.742064	0.019437
F	1.420085	-1.132704	1.073947
F	0.151165	0.761157	0.982228
O	0.527788	-0.510197	-0.994547
H	-0.215635	-1.237497	-0.919500
H	0.188993	0.236570	-1.627295
H	1.738721	3.045109	-1.053356
H	-0.952384	-1.316287	3.609158
H	-2.711354	-0.297643	1.011694
O	-0.284801	1.318146	-2.522379
H	-1.172804	1.554594	-2.231353
O	-1.269192	-2.238793	-0.827739
H	-1.904872	-1.881283	-0.151667
H	0.275671	2.103822	-2.306414
H	-0.874591	-3.012844	-0.409213
O	-0.978850	-2.012981	2.945053
H	-0.186976	-1.862884	2.416077
O	1.310667	3.380353	-1.848468
H	2.012805	3.384075	-2.508049
O	-2.826224	-1.250516	1.089980
H	-2.222662	-1.508488	1.821685

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	F4	1.389351
B1	F2	1.389526
B1	F3	1.396058
B1	O5	1.501080
O5	H7	1.035767
O5	H6	1.042725
H8	O19	0.963235
H9	O17	0.962870
H10	O21	0.962959
O11	H12	0.963926
O11	H15	0.988967
O13	H14	0.994473
O13	H16	0.964380
O17	H18	0.964059
O19	H20	0.963358
O21	H22	0.982969

Solvation input


CPCM Dielectric	-0.06818035Eh
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	-781.72546779	Eh
Nuclear Repulsion	662.40790791	Eh
Electronic Energy	-1444.13337570	Eh
One Electron Energy	-2403.61812868	Eh
Two Electron Energy	959.48475298	Eh
Potential Energy	-1558.65618223	Eh
Kinetic Energy	776.93071444	Eh
Virial Ratio	2.00617140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.97851	10.46879	-0.50972
y	-0.43203	1.55992	1.12789
z	-4.65125	4.42455	-0.22670
μ [Debye]			3.19837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72546779	Eh
Dispersion correction	-0.00791952	Eh
Final Single Point Energy	-781.66383189	Eh
CPCM Dielectric	-0.06818035	Eh
Nuclear Repulsion	662.40790791	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF49_orca
B	1.087641	-0.014862	0.306640
F	2.217926	0.740475	0.018309
F	1.420027	-1.133180	1.073288
F	0.153632	0.762073	0.980689
O	0.528404	-0.510713	-0.994933
H	-0.216099	-1.236967	-0.919000
H	0.190176	0.236255	-1.628024
H	1.737163	3.044313	-1.051483
H	-0.952017	-1.314256	3.608654
H	-2.710693	-0.296716	1.011455
O	-0.283456	1.317466	-2.522718
H	-1.172944	1.551106	-2.233822
O	-1.269677	-2.238092	-0.827655
H	-1.905604	-1.881991	-0.151098
H	0.274354	2.104300	-2.303842
H	-0.874659	-3.012378	-0.409976
O	-0.979517	-2.011716	2.945402
H	-0.187485	-1.863340	2.416111
O	1.308800	3.380955	-1.845809
H	2.010140	3.383809	-2.506166
O	-2.826272	-1.249466	1.089502
H	-2.223243	-1.507841	1.821533

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	F4	1.389368
B1	F2	1.389681
B1	F3	1.396017
B1	O5	1.500902
O5	H7	1.035936
O5	H6	1.042830
H8	O19	0.963212
H9	O17	0.962865
H10	O21	0.962903
O11	H12	0.963970
O11	H15	0.989023
O13	H14	0.994455
O13	H16	0.964372
O17	H18	0.964095
O19	H20	0.963305
O21	H22	0.982991

Solvation input


CPCM Dielectric	-0.06820869Eh
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	-781.72538953	Eh
Nuclear Repulsion	662.41598535	Eh
Electronic Energy	-1444.14137488	Eh
One Electron Energy	-2403.63258745	Eh
Two Electron Energy	959.49121257	Eh
Potential Energy	-1558.65529267	Eh
Kinetic Energy	776.92990314	Eh
Virial Ratio	2.00617235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99429	10.47927	-0.51502
y	-0.43213	1.55593	1.12380
z	-4.64295	4.41582	-0.22713
μ [Debye]			3.19474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72538953	Eh
Dispersion correction	-0.00791968	Eh
Final Single Point Energy	-781.66375709	Eh
CPCM Dielectric	-0.06820869	Eh
Nuclear Repulsion	662.41598535	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF49_orca
B	1.091614	-0.016483	0.303821
F	2.222320	0.737804	0.013258
F	1.424393	-1.134576	1.070569
F	0.159897	0.762061	0.979452
O	0.529857	-0.512307	-0.996238
H	-0.215796	-1.237583	-0.919109
H	0.192096	0.234839	-1.630105
H	1.729092	3.040293	-1.046420
H	-0.952898	-1.310831	3.607792
H	-2.708840	-0.295222	1.008096
O	-0.282681	1.314624	-2.523689
H	-1.172364	1.546455	-2.233893
O	-1.270293	-2.237156	-0.826691
H	-1.906494	-1.878922	-0.151301
H	0.274003	2.102439	-2.304813
H	-0.876301	-3.010739	-0.406796
O	-0.980971	-2.009111	2.945421
H	-0.188494	-1.862448	2.416331
O	1.303106	3.380141	-1.840719
H	2.007232	3.388595	-2.498078
O	-2.827452	-1.247406	1.088962
H	-2.224419	-1.505231	1.821183

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	F4	1.389498
B1	F2	1.389918
B1	F3	1.395986
B1	O5	1.500522
O5	H7	1.036387
O5	H6	1.043059
H8	O19	0.963261
H9	O17	0.962870
H10	O21	0.962945
O11	H12	0.963983
O11	H15	0.989169
O13	H14	0.994603
O13	H16	0.964351
O17	H18	0.964088
O19	H20	0.963320
O21	H22	0.982990

Solvation input


CPCM Dielectric	-0.06830325Eh
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	-781.72537209	Eh
Nuclear Repulsion	662.43241717	Eh
Electronic Energy	-1444.15778925	Eh
One Electron Energy	-2403.65937278	Eh
Two Electron Energy	959.50158353	Eh
Potential Energy	-1558.65504643	Eh
Kinetic Energy	776.92967435	Eh
Virial Ratio	2.00617263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03209	10.51017	-0.52192
y	-0.41837	1.54683	1.12846
z	-4.61816	4.39528	-0.22288
μ [Debye]			3.21063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72537209	Eh
Dispersion correction	-0.00792142	Eh
Final Single Point Energy	-781.6637587	Eh
CPCM Dielectric	-0.06830325	Eh
Nuclear Repulsion	662.43241717	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF49_orca
B	1.091614	-0.016483	0.303821
F	2.222320	0.737804	0.013258
F	1.424393	-1.134576	1.070569
F	0.159897	0.762061	0.979452
O	0.529857	-0.512307	-0.996238
H	-0.215796	-1.237583	-0.919109
H	0.192096	0.234839	-1.630105
H	1.729092	3.040293	-1.046420
H	-0.952898	-1.310831	3.607792
H	-2.708840	-0.295222	1.008096
O	-0.282681	1.314624	-2.523689
H	-1.172364	1.546455	-2.233893
O	-1.270293	-2.237156	-0.826691
H	-1.906494	-1.878922	-0.151301
H	0.274003	2.102439	-2.304813
H	-0.876301	-3.010739	-0.406796
O	-0.980971	-2.009111	2.945421
H	-0.188494	-1.862448	2.416331
O	1.303106	3.380141	-1.840719
H	2.007232	3.388595	-2.498078
O	-2.827452	-1.247406	1.088962
H	-2.224419	-1.505231	1.821183

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	F4	1.389498
B1	F2	1.389918
B1	F3	1.395986
B1	O5	1.500522
O5	H7	1.036387
O5	H6	1.043059
H8	O19	0.963261
H9	O17	0.962870
H10	O21	0.962945
O11	H12	0.963983
O11	H15	0.989169
O13	H14	0.994603
O13	H16	0.964351
O17	H18	0.964088
O19	H20	0.963320
O21	H22	0.982990

Solvation input


CPCM Dielectric	-0.06830795Eh
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	-781.72540033	Eh
Nuclear Repulsion	662.43241717	Eh
Electronic Energy	-1444.15781749	Eh
One Electron Energy	-2403.65985802	Eh
Two Electron Energy	959.50204053	Eh
Potential Energy	-1558.65519050	Eh
Kinetic Energy	776.92979018	Eh
Virial Ratio	2.00617251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03209	10.50964	-0.52245
y	-0.41837	1.54697	1.12861
z	-4.61816	4.39511	-0.22305
μ [Debye]			3.21158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72540033	Eh
Dispersion correction	-0.00792142	Eh
Final Single Point Energy	-781.66378694	Eh
CPCM Dielectric	-0.06830795	Eh
Nuclear Repulsion	662.43241717	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