/8H2O/8h2O-BF3/water CONF23

Title:	/8H2O/8h2O-BF3/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495881
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF23_orca
B	0.745572	-1.591160	0.003773
F	2.108779	-1.679370	-0.272559
F	0.121295	-0.803220	-0.961674
F	0.166307	-2.851185	0.044251
O	0.598876	-0.976930	1.366542
H	0.953615	0.002249	1.443645
H	-0.371973	-0.982542	1.746797
H	0.386420	1.675298	-2.552716
H	-2.513639	-0.853051	-2.049487
O	-1.731697	-0.922945	2.274670
H	-2.150777	-1.766039	2.065109
O	1.384712	1.397429	1.514802
H	0.613256	1.878107	1.136234
H	-2.193118	-0.251977	1.693969
H	2.067668	1.465645	0.816605
O	0.731807	2.441320	-2.082899
H	1.570238	2.126727	-1.697297
O	-3.096763	-1.140253	-1.338175
H	-2.589182	-1.822368	-0.885599
O	-0.718937	2.522434	0.187908
H	-0.252922	2.532798	-0.683811
H	-0.914783	3.443130	0.390633
O	2.987467	1.410366	-0.747404
H	3.890665	1.743639	-0.780157
H	3.057213	0.465296	-0.923114
O	-2.864283	0.801971	0.639014
H	-2.133748	1.406172	0.402351
H	-2.965939	0.198875	-0.124133

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	1.387389
B1	O5	1.501978
B1	F2	1.393727
B1	F3	1.393793
O5	H6	1.044307
O5	H7	1.042676
H8	O16	0.962710
H9	O18	0.963578
O10	H14	1.000161
O10	H11	0.964547
O12	H15	0.979061
O12	H13	0.984637
O16	H17	0.975000
O18	H19	0.963195
O20	H22	0.962878
O20	H21	0.988520
O23	H24	0.963281
O23	H25	0.963792
O26	H27	0.977113
O26	H28	0.977984

Solvation input


CPCM Dielectric	-0.08120804Eh
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	-934.31115887	Eh
Nuclear Repulsion	941.73261810	Eh
Electronic Energy	-1876.04377697	Eh
One Electron Energy	-3171.49293145	Eh
Two Electron Energy	1295.44915448	Eh
Potential Energy	-1862.83088341	Eh
Kinetic Energy	928.51972454	Eh
Virial Ratio	2.00623728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.51676	7.71891	1.20214
y	17.81266	-15.75047	2.06220
z	0.77212	-2.40597	-1.63385
μ [Debye]			7.35247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31115887	Eh
Dispersion correction	-0.01155046	Eh
Final Single Point Energy	-934.22981259	Eh
CPCM Dielectric	-0.08120804	Eh
Nuclear Repulsion	941.7326181	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF23_orca
B	0.746059	-1.590558	0.005289
F	2.109542	-1.680178	-0.270653
F	0.122838	-0.801860	-0.960153
F	0.165553	-2.850254	0.044867
O	0.599158	-0.976520	1.368160
H	0.954417	0.002518	1.445229
H	-0.372011	-0.981862	1.747388
H	0.384363	1.671454	-2.552860
H	-2.501760	-0.849441	-2.045241
O	-1.732713	-0.923726	2.274117
H	-2.147691	-1.768743	2.065710
O	1.385755	1.397648	1.515872
H	0.614281	1.878051	1.136773
H	-2.196943	-0.256822	1.691379
H	2.068373	1.465382	0.817366
O	0.729335	2.438744	-2.084938
H	1.568020	2.125619	-1.699077
O	-3.096150	-1.133517	-1.343679
H	-2.600061	-1.821053	-0.886571
O	-0.717807	2.521888	0.189042
H	-0.255357	2.530171	-0.684594
H	-0.912962	3.443068	0.390268
O	2.987109	1.409954	-0.747780
H	3.887893	1.748788	-0.783315
H	3.062679	0.465537	-0.923708
O	-2.864072	0.803054	0.639948
H	-2.130163	1.402223	0.401617
H	-2.971556	0.200845	-0.123189

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	1.387583
B1	O5	1.502012
B1	F2	1.394009
B1	F3	1.393746
O5	H6	1.044349
O5	H7	1.042599
H8	O16	0.962648
H9	O18	0.962387
O10	H14	0.999927
O10	H11	0.964206
O12	H15	0.979013
O12	H13	0.984721
O16	H17	0.974848
O18	H19	0.963202
O20	H22	0.962886
O20	H21	0.988518
O23	H24	0.963059
O23	H25	0.963631
O26	H27	0.976948
O26	H28	0.978052

Solvation input


CPCM Dielectric	-0.08123875Eh
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	-934.31114200	Eh
Nuclear Repulsion	941.72278976	Eh
Electronic Energy	-1876.03393176	Eh
One Electron Energy	-3171.47213944	Eh
Two Electron Energy	1295.43820767	Eh
Potential Energy	-1862.83480705	Eh
Kinetic Energy	928.52366505	Eh
Virial Ratio	2.00623299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52128	7.72230	1.20101
y	17.79988	-15.74811	2.05178
z	0.76368	-2.39311	-1.62943
μ [Debye]			7.32605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.311142	Eh
Dispersion correction	-0.01154955	Eh
Final Single Point Energy	-934.22983721	Eh
CPCM Dielectric	-0.08123875	Eh
Nuclear Repulsion	941.72278976	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF23_orca
B	0.747067	-1.590485	0.007037
F	2.110776	-1.680695	-0.268098
F	0.124781	-0.801468	-0.958714
F	0.166031	-2.850069	0.046069
O	0.599783	-0.976578	1.369963
H	0.954892	0.002583	1.447020
H	-0.371444	-0.982422	1.748737
H	0.381681	1.667538	-2.553846
H	-2.499555	-0.844898	-2.044659
O	-1.733102	-0.925995	2.273960
H	-2.149239	-1.769069	2.060226
O	1.386432	1.397726	1.516439
H	0.614991	1.877859	1.136730
H	-2.193869	-0.254950	1.693334
H	2.069078	1.465215	0.817951
O	0.726846	2.435335	-2.086922
H	1.565710	2.122648	-1.701337
O	-3.097291	-1.130418	-1.346777
H	-2.603265	-1.818552	-0.888630
O	-0.717864	2.519984	0.189469
H	-0.255295	2.528818	-0.683974
H	-0.912199	3.441229	0.391313
O	2.987499	1.410651	-0.748292
H	3.887169	1.752153	-0.785118
H	3.065874	0.466513	-0.924445
O	-2.865870	0.800929	0.640182
H	-2.135555	1.405761	0.404980
H	-2.967938	0.201055	-0.125344

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	1.387688
B1	O5	1.502046
B1	F2	1.394109
B1	F3	1.393723
O5	H6	1.044412
O5	H7	1.042490
H8	O16	0.962637
H9	O18	0.962211
O10	H14	0.999867
O10	H11	0.964171
O12	H15	0.979002
O12	H13	0.984798
O16	H17	0.974752
O18	H19	0.963062
O20	H22	0.962912
O20	H21	0.988408
O23	H24	0.963009
O23	H25	0.963623
O26	H27	0.976986
O26	H28	0.977904

Solvation input


CPCM Dielectric	-0.08132018Eh
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	-934.31109292	Eh
Nuclear Repulsion	941.65252450	Eh
Electronic Energy	-1875.96361742	Eh
One Electron Energy	-3171.32737867	Eh
Two Electron Energy	1295.36376125	Eh
Potential Energy	-1862.83404222	Eh
Kinetic Energy	928.52294930	Eh
Virial Ratio	2.00623371

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52666	7.73235	1.20570
y	17.80981	-15.74291	2.06691
z	0.74971	-2.37932	-1.62960
μ [Debye]			7.35868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31109292	Eh
Dispersion correction	-0.01154705	Eh
Final Single Point Energy	-934.22982209	Eh
CPCM Dielectric	-0.08132018	Eh
Nuclear Repulsion	941.6525245	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF23_orca
B	0.747883	-1.590673	0.007828
F	2.111591	-1.680464	-0.266981
F	0.125501	-0.801982	-0.958121
F	0.167204	-2.850382	0.047168
O	0.600290	-0.976481	1.370593
H	0.955268	0.002759	1.447414
H	-0.371034	-0.982421	1.748906
H	0.380392	1.665520	-2.554736
H	-2.502038	-0.842232	-2.047015
O	-1.733307	-0.926098	2.273125
H	-2.148998	-1.770347	2.062332
O	1.386925	1.397733	1.516801
H	0.615254	1.877739	1.137361
H	-2.195711	-0.256770	1.691743
H	2.069431	1.465607	0.818212
O	0.725574	2.433355	-2.087816
H	1.564526	2.120745	-1.702360
O	-3.097605	-1.127974	-1.346749
H	-2.602045	-1.815915	-0.890182
O	-0.717194	2.519343	0.189814
H	-0.254540	2.528655	-0.683461
H	-0.912783	3.440373	0.391417
O	2.988200	1.412178	-0.748558
H	3.888238	1.752959	-0.784656
H	3.065902	0.467925	-0.924781
O	-2.866119	0.802296	0.640443
H	-2.132756	1.402855	0.403870
H	-2.971928	0.202094	-0.124366

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	1.387661
B1	O5	1.502047
B1	F2	1.394016
B1	F3	1.393718
O5	H6	1.044424
O5	H7	1.042414
H8	O16	0.962671
H9	O18	0.962663
O10	H14	0.999911
O10	H11	0.964359
O12	H15	0.979004
O12	H13	0.984813
O16	H17	0.974752
O18	H19	0.962962
O20	H22	0.962910
O20	H21	0.988304
O23	H24	0.963070
O23	H25	0.963694
O26	H27	0.976964
O26	H28	0.977942

Solvation input


CPCM Dielectric	-0.08131652Eh
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	-934.31109262	Eh
Nuclear Repulsion	941.61985618	Eh
Electronic Energy	-1875.93094880	Eh
One Electron Energy	-3171.26789909	Eh
Two Electron Energy	1295.33695028	Eh
Potential Energy	-1862.83310221	Eh
Kinetic Energy	928.52200958	Eh
Virial Ratio	2.00623473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53677	7.73754	1.20076
y	17.80719	-15.74644	2.06074
z	0.74059	-2.37357	-1.63299
μ [Debye]			7.34713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31109262	Eh
Dispersion correction	-0.01154544	Eh
Final Single Point Energy	-934.22982889	Eh
CPCM Dielectric	-0.08131652	Eh
Nuclear Repulsion	941.61985618	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF23_orca
B	0.747883	-1.590673	0.007828
F	2.111591	-1.680464	-0.266981
F	0.125501	-0.801982	-0.958121
F	0.167204	-2.850382	0.047168
O	0.600290	-0.976481	1.370593
H	0.955268	0.002759	1.447414
H	-0.371034	-0.982421	1.748906
H	0.380392	1.665520	-2.554736
H	-2.502038	-0.842232	-2.047015
O	-1.733307	-0.926098	2.273125
H	-2.148998	-1.770347	2.062332
O	1.386925	1.397733	1.516801
H	0.615254	1.877739	1.137361
H	-2.195711	-0.256770	1.691743
H	2.069431	1.465607	0.818212
O	0.725574	2.433355	-2.087816
H	1.564526	2.120745	-1.702360
O	-3.097605	-1.127974	-1.346749
H	-2.602045	-1.815915	-0.890182
O	-0.717194	2.519343	0.189814
H	-0.254540	2.528655	-0.683461
H	-0.912783	3.440373	0.391417
O	2.988200	1.412178	-0.748558
H	3.888238	1.752959	-0.784656
H	3.065902	0.467925	-0.924781
O	-2.866119	0.802296	0.640443
H	-2.132756	1.402855	0.403870
H	-2.971928	0.202094	-0.124366

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	1.387661
B1	O5	1.502047
B1	F2	1.394016
B1	F3	1.393718
O5	H6	1.044424
O5	H7	1.042414
H8	O16	0.962671
H9	O18	0.962663
O10	H14	0.999911
O10	H11	0.964359
O12	H15	0.979004
O12	H13	0.984813
O16	H17	0.974752
O18	H19	0.962962
O20	H22	0.962910
O20	H21	0.988304
O23	H24	0.963070
O23	H25	0.963694
O26	H27	0.976964
O26	H28	0.977942

Solvation input


CPCM Dielectric	-0.08131568Eh
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	-934.31112129	Eh
Nuclear Repulsion	941.61985618	Eh
Electronic Energy	-1875.93097747	Eh
One Electron Energy	-3171.26814294	Eh
Two Electron Energy	1295.33716547	Eh
Potential Energy	-1862.83351958	Eh
Kinetic Energy	928.52239829	Eh
Virial Ratio	2.00623434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53677	7.73753	1.20075
y	17.80719	-15.74636	2.06083
z	0.74059	-2.37360	-1.63301
μ [Debye]			7.34731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31112129	Eh
Dispersion correction	-0.01154544	Eh
Final Single Point Energy	-934.22985756	Eh
CPCM Dielectric	-0.08131568	Eh
Nuclear Repulsion	941.61985618	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