/5H2O/5H2O-BF3/gas CONF16

Title:	/5H2O/5H2O-BF3/gas CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495519
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF16_orca
H	-0.836315	1.141771	-0.094474
O	2.152283	1.809710	0.311692
H	2.850310	1.188492	-0.007359
O	-3.746391	-0.170162	-0.504181
H	-3.050935	-0.838019	-0.439747
H	2.232209	1.816723	1.269520
H	-4.016329	-0.161771	-1.424924
O	0.000342	0.612440	-0.336879
H	0.836126	1.141006	-0.090314
O	-2.151848	1.815371	0.301206
H	-2.233277	1.830518	1.258536
H	-2.850236	1.192527	-0.013975
O	3.745512	-0.172689	-0.506222
H	3.050079	-0.840413	-0.439426
H	4.008263	-0.160910	-1.429224
B	-0.000343	-0.833518	0.184352
F	1.143606	-1.432302	-0.319872
F	-0.003033	-0.818748	1.559376
F	-1.141532	-1.433302	-0.324868

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	1.019287
O2	H6	0.961183
O2	H3	0.987394
O4	H7	0.959534
O4	H5	0.966356
O8	B16	1.537035
O8	H9	1.019172
O10	H11	0.960906
O10	H12	0.987431
O13	H14	0.966408
O13	H15	0.959745
B16	F17	1.386147
B16	F19	1.386131
B16	F18	1.375106

Total SCF energy

	Value	Units
Total Energy	-705.40214178	Eh
Nuclear Repulsion	552.03358819	Eh
Electronic Energy	-1257.43572998	Eh
One Electron Energy	-2078.29195948	Eh
Two Electron Energy	820.85622951	Eh
Potential Energy	-1406.60434468	Eh
Kinetic Energy	701.20220290	Eh
Virial Ratio	2.00598963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00707	-0.00163	-0.00870
y	10.40874	-9.60258	0.80616
z	-2.55417	2.02678	-0.52740
μ [Debye]			2.44874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40214178	Eh
Dispersion correction	-0.00657072	Eh
Final Single Point Energy	-705.34188712	Eh
Nuclear Repulsion	552.03358819	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF16_orca
H	-0.836025	1.141145	-0.092537
O	2.152835	1.810064	0.312777
H	2.850733	1.187531	-0.003358
O	-3.742720	-0.173932	-0.502881
H	-3.046130	-0.840363	-0.439166
H	2.237569	1.826349	1.269661
H	-4.006921	-0.161904	-1.425032
O	0.000447	0.612199	-0.337927
H	0.836360	1.140167	-0.088816
O	-2.152352	1.815397	0.302219
H	-2.238714	1.840289	1.258734
H	-2.850896	1.191514	-0.009822
O	3.741595	-0.176441	-0.504916
H	3.044821	-0.842510	-0.439068
H	3.999006	-0.161157	-1.428969
B	-0.000286	-0.833510	0.180309
F	1.143535	-1.435031	-0.324162
F	-0.002987	-0.817270	1.555402
F	-1.141377	-1.435808	-0.329227

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	1.019650
O2	H6	0.960766
O2	H3	0.987193
O4	H7	0.959328
O4	H5	0.966141
O8	B16	1.535788
O8	H9	1.019587
O10	H11	0.960728
O10	H12	0.987200
O13	H14	0.966167
O13	H15	0.959358
B16	F17	1.387316
B16	F19	1.387256
B16	F18	1.375192

Total SCF energy

	Value	Units
Total Energy	-705.40222837	Eh
Nuclear Repulsion	552.08415765	Eh
Electronic Energy	-1257.48638601	Eh
One Electron Energy	-2078.39076157	Eh
Two Electron Energy	820.90437555	Eh
Potential Energy	-1406.60271997	Eh
Kinetic Energy	701.20049161	Eh
Virial Ratio	2.00599220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00737	-0.00133	-0.00870
y	10.42924	-9.59931	0.82993
z	-2.51921	2.00213	-0.51708
μ [Debye]			2.48556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40222837	Eh
Dispersion correction	-0.00657159	Eh
Final Single Point Energy	-705.34193199	Eh
Nuclear Repulsion	552.08415765	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF16_orca
H	-0.835518	1.140478	-0.087986
O	2.153043	1.812280	0.313876
H	2.848422	1.185275	0.001558
O	-3.733957	-0.180956	-0.500223
H	-3.033995	-0.843814	-0.434663
H	2.246261	1.844214	1.269446
H	-3.986092	-0.164753	-1.425749
O	0.000629	0.612599	-0.338593
H	0.836091	1.139520	-0.083730
O	-2.152320	1.817244	0.303785
H	-2.247450	1.857651	1.258942
H	-2.848240	1.188964	-0.004722
O	3.732177	-0.183499	-0.502298
H	3.031927	-0.845889	-0.434853
H	3.978451	-0.164402	-1.429231
B	-0.000263	-0.832983	0.173334
F	1.143168	-1.436849	-0.334166
F	-0.003342	-0.820722	1.548508
F	-1.140499	-1.437624	-0.340019

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	1.020099
O2	H6	0.960637
O2	H3	0.987031
O4	H7	0.959392
O4	H5	0.966243
O8	B16	1.533551
O8	H9	1.020097
O10	H11	0.960733
O10	H12	0.987024
O13	H14	0.966261
O13	H15	0.959281
B16	F17	1.389117
B16	F19	1.388978
B16	F18	1.375232

Total SCF energy

	Value	Units
Total Energy	-705.40244348	Eh
Nuclear Repulsion	552.29691095	Eh
Electronic Energy	-1257.69935443	Eh
One Electron Energy	-2078.80208765	Eh
Two Electron Energy	821.10273321	Eh
Potential Energy	-1406.59892573	Eh
Kinetic Energy	701.19648224	Eh
Virial Ratio	2.00599826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00747	-0.00109	-0.00856
y	10.46044	-9.59601	0.86443
z	-2.44533	1.95337	-0.49196
μ [Debye]			2.52821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40244348	Eh
Dispersion correction	-0.00657753	Eh
Final Single Point Energy	-705.34198599	Eh
Nuclear Repulsion	552.29691095	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF16_orca
H	-0.834518	1.141163	-0.082090
O	2.152337	1.814586	0.314228
H	2.845612	1.182294	0.007363
O	-3.720881	-0.188565	-0.497497
H	-3.017366	-0.847820	-0.426939
H	2.252304	1.864485	1.268431
H	-3.959325	-0.169585	-1.426863
O	0.000783	0.613739	-0.337154
H	0.835886	1.140095	-0.079062
O	-2.151661	1.819269	0.304238
H	-2.253077	1.877729	1.257839
H	-2.845832	1.185945	0.001757
O	3.718733	-0.191170	-0.499352
H	3.014099	-0.849129	-0.427052
H	3.951865	-0.169655	-1.429936
B	-0.000171	-0.833202	0.165505
F	1.142656	-1.436370	-0.346990
F	-0.003542	-0.829974	1.540335
F	-1.139407	-1.437083	-0.353540

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	1.020275
O2	H6	0.960722
O2	H3	0.987213
O4	H7	0.959655
O4	H5	0.966710
O8	B16	1.531765
O8	H9	1.020323
O10	H11	0.960759
O10	H12	0.987151
O13	H14	0.966771
O13	H15	0.959583
B16	F17	1.390150
B16	F19	1.389942
B16	F18	1.374838

Total SCF energy

	Value	Units
Total Energy	-705.40274459	Eh
Nuclear Repulsion	552.77205621	Eh
Electronic Energy	-1258.17480080	Eh
One Electron Energy	-2079.73516056	Eh
Two Electron Energy	821.56035977	Eh
Potential Energy	-1406.59603701	Eh
Kinetic Energy	701.19329242	Eh
Virial Ratio	2.00600327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00824	-0.00059	-0.00883
y	10.49638	-9.59944	0.89694
z	-2.35329	1.89425	-0.45904
μ [Debye]			2.56117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40274459	Eh
Dispersion correction	-0.00658885	Eh
Final Single Point Energy	-705.34201631	Eh
Nuclear Repulsion	552.77205621	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF16_orca
H	-0.835069	1.142207	-0.082141
O	2.151648	1.815894	0.313153
H	2.843784	1.181330	0.007490
O	-3.715085	-0.190305	-0.495496
H	-3.009301	-0.847134	-0.422155
H	2.251687	1.869714	1.266694
H	-3.949372	-0.171533	-1.425723
O	0.000823	0.614674	-0.334859
H	0.835643	1.141618	-0.077139
O	-2.150692	1.820557	0.304184
H	-2.252341	1.881711	1.257033
H	-2.843248	1.184932	0.001841
O	3.712664	-0.192948	-0.497534
H	3.006091	-0.848797	-0.422025
H	3.941844	-0.172229	-1.428986
B	-0.000227	-0.834395	0.162694
F	1.142575	-1.435096	-0.351380
F	-0.004553	-0.837076	1.537114
F	-1.138376	-1.436367	-0.359543

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	1.020232
O2	H6	0.960284
O2	H3	0.987499
O4	H7	0.959461
O4	H5	0.966920
O8	B16	1.532110
O8	H9	1.020301
O10	H11	0.960205
O10	H12	0.987453
O13	H14	0.966998
O13	H15	0.959456
B16	F17	1.389644
B16	F19	1.389419
B16	F18	1.374429

Total SCF energy

	Value	Units
Total Energy	-705.40287802	Eh
Nuclear Repulsion	553.06546908	Eh
Electronic Energy	-1258.46834710	Eh
One Electron Energy	-2080.30855029	Eh
Two Electron Energy	821.84020320	Eh
Potential Energy	-1406.60223349	Eh
Kinetic Energy	701.19935547	Eh
Virial Ratio	2.00599476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00804	-0.00094	-0.00898
y	10.51181	-9.61175	0.90006
z	-2.32033	1.87032	-0.45001
μ [Debye]			2.55787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40287802	Eh
Dispersion correction	-0.00659628	Eh
Final Single Point Energy	-705.34202648	Eh
Nuclear Repulsion	553.06546908	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF16_orca
H	-0.834753	1.142993	-0.079146
O	2.150973	1.816937	0.311754
H	2.843021	1.180955	0.007994
O	-3.709468	-0.191273	-0.493582
H	-3.003067	-0.847345	-0.419013
H	2.250196	1.874289	1.265273
H	-3.942811	-0.172850	-1.423974
O	0.000822	0.615014	-0.332461
H	0.836476	1.142006	-0.077106
O	-2.150508	1.821424	0.302152
H	-2.250256	1.887318	1.255126
H	-2.843761	1.184464	0.003537
O	3.707122	-0.193816	-0.495323
H	2.999365	-0.848300	-0.418326
H	3.935014	-0.173842	-1.427066
B	-0.000071	-0.836366	0.160004
F	1.142420	-1.434777	-0.356007
F	-0.004646	-0.843933	1.534155
F	-1.137574	-1.436137	-0.364769

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	1.020351
O2	H6	0.960382
O2	H3	0.987762
O4	H7	0.959384
O4	H5	0.966951
O8	B16	1.532653
O8	H9	1.020414
O10	H11	0.960443
O10	H12	0.987668
O13	H14	0.967056
O13	H15	0.959416
B16	F17	1.389118
B16	F19	1.388893
B16	F18	1.374179

Total SCF energy

	Value	Units
Total Energy	-705.40298302	Eh
Nuclear Repulsion	553.30656105	Eh
Electronic Energy	-1258.70954407	Eh
One Electron Energy	-2080.78731992	Eh
Two Electron Energy	822.07777586	Eh
Potential Energy	-1406.60509424	Eh
Kinetic Energy	701.20211123	Eh
Virial Ratio	2.00599096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00915	0.00009	-0.00905
y	10.53128	-9.62804	0.90324
z	-2.28684	1.84709	-0.43975
μ [Debye]			2.55359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40298302	Eh
Dispersion correction	-0.00660155	Eh
Final Single Point Energy	-705.3420277	Eh
Nuclear Repulsion	553.30656105	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF16_orca
H	-0.834753	1.142993	-0.079146
O	2.150973	1.816937	0.311754
H	2.843021	1.180955	0.007994
O	-3.709468	-0.191273	-0.493582
H	-3.003067	-0.847345	-0.419013
H	2.250196	1.874289	1.265273
H	-3.942811	-0.172850	-1.423974
O	0.000822	0.615014	-0.332461
H	0.836476	1.142006	-0.077106
O	-2.150508	1.821424	0.302152
H	-2.250256	1.887318	1.255126
H	-2.843761	1.184464	0.003537
O	3.707122	-0.193816	-0.495323
H	2.999365	-0.848300	-0.418326
H	3.935014	-0.173842	-1.427066
B	-0.000071	-0.836366	0.160004
F	1.142420	-1.434777	-0.356007
F	-0.004646	-0.843933	1.534155
F	-1.137574	-1.436137	-0.364769

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	1.020351
O2	H6	0.960382
O2	H3	0.987762
O4	H7	0.959384
O4	H5	0.966951
O8	B16	1.532653
O8	H9	1.020414
O10	H11	0.960443
O10	H12	0.987668
O13	H14	0.967056
O13	H15	0.959416
B16	F17	1.389118
B16	F19	1.388893
B16	F18	1.374179

Total SCF energy

	Value	Units
Total Energy	-705.40298938	Eh
Nuclear Repulsion	553.30656105	Eh
Electronic Energy	-1258.70955043	Eh
One Electron Energy	-2080.78749840	Eh
Two Electron Energy	822.07794796	Eh
Potential Energy	-1406.60553723	Eh
Kinetic Energy	701.20254785	Eh
Virial Ratio	2.00599034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00915	0.00008	-0.00907
y	10.53128	-9.62798	0.90330
z	-2.28684	1.84696	-0.43989
μ [Debye]			2.55389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40298938	Eh
Dispersion correction	-0.00660155	Eh
Final Single Point Energy	-705.34203406	Eh
Nuclear Repulsion	553.30656105	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges