/5H2O/5H2O-BF3/gas CONF33

Title:	/5H2O/5H2O-BF3/gas CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495545
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF33_orca
H	1.758928	-0.222354	0.588118
O	-0.419293	1.701434	1.470560
H	-1.253300	1.317130	1.822861
O	-2.707296	0.299549	1.934991
H	-3.424650	0.688339	1.427172
H	-0.688107	2.161474	0.645381
H	-2.411830	-0.454941	1.411340
O	0.773919	-0.290943	0.676771
H	0.313742	0.598935	1.052808
O	-1.183327	2.486200	-1.022727
H	-0.873855	1.677597	-1.451043
H	-0.734621	3.204943	-1.470161
O	3.336033	-0.466659	0.015788
H	3.295540	-1.419195	-0.124815
H	3.347094	-0.092751	-0.871555
B	0.143798	-0.904230	-0.570590
F	-1.181901	-1.158687	-0.268596
F	0.237640	0.032351	-1.614275
F	0.858146	-2.036754	-0.878256

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	0.991366
O2	H3	0.983551
O2	H6	0.982252
O4	H5	0.961059
O4	H7	0.964762
O8	H9	1.070070
O8	B16	1.526133
O10	H12	0.958189
O10	H11	0.965954
O13	H14	0.963708
O13	H15	0.962968
B16	F19	1.373886
B16	F18	1.405443
B16	F17	1.383267

Total SCF energy

	Value	Units
Total Energy	-705.39845304	Eh
Nuclear Repulsion	562.20930895	Eh
Electronic Energy	-1267.60776198	Eh
One Electron Energy	-2098.53319757	Eh
Two Electron Energy	830.92543558	Eh
Potential Energy	-1406.57418989	Eh
Kinetic Energy	701.17573686	Eh
Virial Ratio	2.00602234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51306	0.95987	0.44681
y	10.76792	-9.65872	1.10920
z	6.11662	-6.78946	-0.67284
μ [Debye]			3.48761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39845304	Eh
Dispersion correction	-0.00685099	Eh
Final Single Point Energy	-705.33868866	Eh
Nuclear Repulsion	562.20930895	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF33_orca
H	1.759106	-0.221783	0.587002
O	-0.419395	1.701149	1.468893
H	-1.253355	1.317168	1.820921
O	-2.707125	0.298349	1.934777
H	-3.425376	0.685256	1.429057
H	-0.688060	2.161398	0.643842
H	-2.410437	-0.453561	1.409626
O	0.774445	-0.290653	0.677057
H	0.314318	0.598591	1.053442
O	-1.184152	2.487472	-1.023373
H	-0.875033	1.677598	-1.450092
H	-0.733016	3.205197	-1.470957
O	3.335265	-0.468299	0.016411
H	3.296664	-1.419956	-0.125128
H	3.349710	-0.094078	-0.869273
B	0.143542	-0.903165	-0.569655
F	-1.181555	-1.158177	-0.266438
F	0.233374	0.033857	-1.613178
F	0.857735	-2.034923	-0.879166

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	0.991166
O2	H3	0.983288
O2	H6	0.982201
O4	H5	0.959862
O4	H7	0.963938
O8	H9	1.069644
O8	B16	1.525615
O10	H12	0.958637
O10	H11	0.966199
O13	H14	0.962899
O13	H15	0.961606
B16	F19	1.373588
B16	F18	1.405354
B16	F17	1.383060

Total SCF energy

	Value	Units
Total Energy	-705.39852053	Eh
Nuclear Repulsion	562.34050150	Eh
Electronic Energy	-1267.73902203	Eh
One Electron Energy	-2098.78991151	Eh
Two Electron Energy	831.05088948	Eh
Potential Energy	-1406.58576904	Eh
Kinetic Energy	701.18724851	Eh
Virial Ratio	2.00600592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50006	0.95796	0.45790
y	10.75828	-9.65215	1.10613
z	6.11114	-6.78446	-0.67331
μ [Debye]			3.49120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39852053	Eh
Dispersion correction	-0.00685248	Eh
Final Single Point Energy	-705.33870768	Eh
Nuclear Repulsion	562.3405015	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF33_orca
H	1.760013	-0.223454	0.585975
O	-0.419596	1.701406	1.466158
H	-1.253333	1.317816	1.818423
O	-2.705648	0.295282	1.933724
H	-3.427817	0.679289	1.432703
H	-0.688595	2.162097	0.641414
H	-2.407771	-0.453582	1.405774
O	0.775345	-0.290188	0.677435
H	0.316422	0.600035	1.051764
O	-1.184887	2.489826	-1.024472
H	-0.877759	1.677872	-1.449264
H	-0.729942	3.205154	-1.472660
O	3.335129	-0.470592	0.017528
H	3.297265	-1.421701	-0.124296
H	3.355889	-0.095915	-0.866915
B	0.141890	-0.901215	-0.567556
F	-1.182449	-1.156845	-0.261826
F	0.226654	0.037863	-1.609680
F	0.855841	-2.031705	-0.880466

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	0.991156
O2	H3	0.983031
O2	H6	0.982242
O4	H5	0.959172
O4	H7	0.963462
O8	H9	1.069219
O8	B16	1.524671
O10	H12	0.958927
O10	H11	0.966460
O13	H14	0.962370
O13	H15	0.960757
B16	F19	1.373188
B16	F18	1.405374
B16	F17	1.383001

Total SCF energy

	Value	Units
Total Energy	-705.39865807	Eh
Nuclear Repulsion	562.53924644	Eh
Electronic Energy	-1267.93790451	Eh
One Electron Energy	-2099.18566929	Eh
Two Electron Energy	831.24776478	Eh
Potential Energy	-1406.59325354	Eh
Kinetic Energy	701.19459547	Eh
Virial Ratio	2.00599557

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47445	0.94799	0.47354
y	10.73593	-9.63873	1.09720
z	6.09455	-6.77075	-0.67619
μ [Debye]			3.49006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39865807	Eh
Dispersion correction	-0.00685459	Eh
Final Single Point Energy	-705.33872254	Eh
Nuclear Repulsion	562.53924644	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF33_orca
H	1.760920	-0.223664	0.584666
O	-0.419690	1.703001	1.463195
H	-1.252790	1.318475	1.815833
O	-2.703892	0.292184	1.933523
H	-3.430789	0.673493	1.436813
H	-0.689384	2.163006	0.638180
H	-2.404041	-0.453980	1.402477
O	0.776168	-0.289483	0.677713
H	0.317255	0.600578	1.052487
O	-1.186142	2.492558	-1.026293
H	-0.880685	1.678711	-1.448786
H	-0.727066	3.205159	-1.474463
O	3.335555	-0.474070	0.019707
H	3.297365	-1.425002	-0.124063
H	3.362348	-0.097048	-0.863907
B	0.140093	-0.899120	-0.565995
F	-1.183450	-1.157078	-0.257889
F	0.220562	0.042033	-1.606888
F	0.854305	-2.028307	-0.882555

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	0.991326
O2	H3	0.982990
O2	H6	0.982339
O4	H5	0.959425
O4	H7	0.963681
O8	H9	1.069236
O8	B16	1.524158
O10	H12	0.958857
O10	H11	0.966515
O13	H14	0.962497
O13	H15	0.961060
B16	F19	1.373089
B16	F18	1.405597
B16	F17	1.383198

Total SCF energy

	Value	Units
Total Energy	-705.39876140	Eh
Nuclear Repulsion	562.60515963	Eh
Electronic Energy	-1268.00392103	Eh
One Electron Energy	-2099.31878130	Eh
Two Electron Energy	831.31486028	Eh
Potential Energy	-1406.59166808	Eh
Kinetic Energy	701.19290668	Eh
Virial Ratio	2.00599814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45130	0.93772	0.48642
y	10.71528	-9.62575	1.08953
z	6.08330	-6.76117	-0.67787
μ [Debye]			3.48810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.3987614	Eh
Dispersion correction	-0.00685502	Eh
Final Single Point Energy	-705.33873374	Eh
Nuclear Repulsion	562.60515963	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF33_orca
H	1.761466	-0.224712	0.584969
O	-0.420282	1.704279	1.462330
H	-1.253352	1.319236	1.814708
O	-2.702382	0.289689	1.934031
H	-3.431342	0.670324	1.439214
H	-0.689830	2.164398	0.637204
H	-2.402376	-0.455874	1.401689
O	0.776321	-0.288373	0.677496
H	0.318287	0.603445	1.049797
O	-1.186636	2.493843	-1.026986
H	-0.881779	1.679862	-1.449454
H	-0.726733	3.205838	-1.474896
O	3.336190	-0.476209	0.021303
H	3.295812	-1.427179	-0.123746
H	3.365354	-0.097921	-0.862128
B	0.139397	-0.898132	-0.565692
F	-1.183967	-1.156835	-0.256577
F	0.219313	0.043343	-1.606556
F	0.853176	-2.027572	-0.882956

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	0.991526
O2	H3	0.983074
O2	H6	0.982445
O4	H5	0.959745
O4	H7	0.963979
O8	H9	1.069459
O8	B16	1.524137
O10	H12	0.958682
O10	H11	0.966427
O13	H14	0.962815
O13	H15	0.961459
B16	F19	1.373234
B16	F18	1.405759
B16	F17	1.383391

Total SCF energy

	Value	Units
Total Energy	-705.39878717	Eh
Nuclear Repulsion	562.57716235	Eh
Electronic Energy	-1267.97594952	Eh
One Electron Energy	-2099.26566302	Eh
Two Electron Energy	831.28971350	Eh
Potential Energy	-1406.58811095	Eh
Kinetic Energy	701.18932378	Eh
Virial Ratio	2.00600332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44432	0.93306	0.48874
y	10.70887	-9.61983	1.08904
z	6.07903	-6.75933	-0.68030
μ [Debye]			3.49225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39878717	Eh
Dispersion correction	-0.00685428	Eh
Final Single Point Energy	-705.33873735	Eh
Nuclear Repulsion	562.57716235	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF33_orca
H	1.761466	-0.224712	0.584969
O	-0.420282	1.704279	1.462330
H	-1.253352	1.319236	1.814708
O	-2.702382	0.289689	1.934031
H	-3.431342	0.670324	1.439214
H	-0.689830	2.164398	0.637204
H	-2.402376	-0.455874	1.401689
O	0.776321	-0.288373	0.677496
H	0.318287	0.603445	1.049797
O	-1.186636	2.493843	-1.026986
H	-0.881779	1.679862	-1.449454
H	-0.726733	3.205838	-1.474896
O	3.336190	-0.476209	0.021303
H	3.295812	-1.427179	-0.123746
H	3.365354	-0.097921	-0.862128
B	0.139397	-0.898132	-0.565692
F	-1.183967	-1.156835	-0.256577
F	0.219313	0.043343	-1.606556
F	0.853176	-2.027572	-0.882956

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	0.991526
O2	H3	0.983074
O2	H6	0.982445
O4	H5	0.959745
O4	H7	0.963979
O8	H9	1.069459
O8	B16	1.524137
O10	H12	0.958682
O10	H11	0.966427
O13	H14	0.962815
O13	H15	0.961459
B16	F19	1.373234
B16	F18	1.405759
B16	F17	1.383391

Total SCF energy

	Value	Units
Total Energy	-705.39877632	Eh
Nuclear Repulsion	562.57716235	Eh
Electronic Energy	-1267.97593867	Eh
One Electron Energy	-2099.26502483	Eh
Two Electron Energy	831.28908616	Eh
Potential Energy	-1406.58742991	Eh
Kinetic Energy	701.18865360	Eh
Virial Ratio	2.00600427

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44432	0.93312	0.48879
y	10.70887	-9.61983	1.08903
z	6.07903	-6.75923	-0.68020
μ [Debye]			3.49216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39877632	Eh
Dispersion correction	-0.00685428	Eh
Final Single Point Energy	-705.3387265	Eh
Nuclear Repulsion	562.57716235	Eh

Report data

This HTML file

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