/7H2O/7H2O-BF3/gas CONF25

Title:	/7H2O/7H2O-BF3/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496541
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF25_orca
O	0.610585	2.017345	0.051728
H	0.970890	1.738731	0.974185
H	1.123953	1.474538	-0.688173
H	2.214508	0.578253	2.154688
O	3.329577	-0.612765	1.676432
H	2.820356	-1.180790	1.073076
O	-1.698629	1.047522	-0.186754
H	-0.366086	1.700155	-0.009876
H	4.068298	-0.275576	1.166011
H	-2.459604	1.536543	0.133472
O	1.461301	1.202865	2.292769
H	0.757773	0.678974	2.687332
O	1.468308	-1.712233	-0.067961
H	0.622641	-1.458450	0.349414
H	1.320815	-2.580425	-0.450201
O	1.678563	0.596228	-1.688972
H	0.972757	0.511424	-2.375832
H	1.729492	-0.282462	-1.272727
O	-0.516939	0.291745	-3.207986
H	-0.998087	-0.286665	-2.597059
H	-1.025243	1.105816	-3.212436
B	-1.830880	-0.385859	0.120298
F	-1.575425	-1.136444	-1.044603
F	-0.810924	-0.749035	1.060410
F	-3.071166	-0.663447	0.634543

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.028733
O1	H2	1.028772
O1	H3	1.051494
H4	O11	0.988194
O5	H6	0.972624
O5	H9	0.959132
O7	H10	0.959567
O7	B22	1.471853
O11	H12	0.961818
O13	H15	0.960010
O13	H14	0.976607
O16	H17	0.988499
O16	H18	0.973627
O19	H21	0.959742
O19	H20	0.969171
B22	F23	1.409124
B22	F24	1.433882
B22	F25	1.371063

Total SCF energy

	Value	Units
Total Energy	-857.98245708	Eh
Nuclear Repulsion	819.08512809	Eh
Electronic Energy	-1677.06758517	Eh
One Electron Energy	-2821.24891239	Eh
Two Electron Energy	1144.18132722	Eh
Potential Energy	-1710.77450331	Eh
Kinetic Energy	852.79204623	Eh
Virial Ratio	2.00608637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07606	-17.05202	1.02405
y	5.95495	-5.77723	0.17771
z	-2.32429	2.13719	-0.18710
μ [Debye]			2.68429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98245708	Eh
Dispersion correction	-0.01049591	Eh
Final Single Point Energy	-857.90155577	Eh
Nuclear Repulsion	819.08512809	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF25_orca
O	0.610585	2.017345	0.051749
H	0.970889	1.738730	0.974174
H	1.123958	1.474536	-0.688179
H	2.214513	0.578252	2.154693
O	3.329553	-0.612762	1.676431
H	2.820365	-1.180782	1.073066
O	-1.698625	1.047517	-0.186742
H	-0.366088	1.700163	-0.009887
H	4.068313	-0.275591	1.166021
H	-2.459609	1.536542	0.133462
O	1.461301	1.202864	2.292763
H	0.757772	0.678976	2.687337
O	1.468309	-1.712229	-0.067959
H	0.622640	-1.458452	0.349412
H	1.320816	-2.580423	-0.450202
O	1.678559	0.596231	-1.688976
H	0.972749	0.511429	-2.375823
H	1.729501	-0.282462	-1.272729
O	-0.516943	0.291741	-3.207995
H	-0.998085	-0.286665	-2.597053
H	-1.025241	1.105813	-3.212435
B	-1.830883	-0.385855	0.120299
F	-1.575430	-1.136448	-1.044607
F	-0.810920	-0.749033	1.060407
F	-3.071164	-0.663447	0.634548

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.028734
O1	H2	1.028743
O1	H3	1.051516
H4	O11	0.988196
O5	H6	0.972609
O5	H9	0.959150
O7	H10	0.959569
O7	B22	1.471843
O11	H12	0.961821
O13	H15	0.960013
O13	H14	0.976605
O16	H17	0.988493
O16	H18	0.973631
O19	H21	0.959739
O19	H20	0.969176
B22	F23	1.409132
B22	F24	1.433885
B22	F25	1.371060

Total SCF energy

	Value	Units
Total Energy	-857.98246245	Eh
Nuclear Repulsion	819.08564332	Eh
Electronic Energy	-1677.06810577	Eh
One Electron Energy	-2821.25006921	Eh
Two Electron Energy	1144.18196344	Eh
Potential Energy	-1710.77458778	Eh
Kinetic Energy	852.79212534	Eh
Virial Ratio	2.00608629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07611	-17.05200	1.02412
y	5.95494	-5.77722	0.17772
z	-2.32431	2.13716	-0.18715
μ [Debye]			2.68449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98246245	Eh
Dispersion correction	-0.01049592	Eh
Final Single Point Energy	-857.90156099	Eh
Nuclear Repulsion	819.08564332	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF25_orca
O	0.610547	2.017403	0.051732
H	0.970802	1.738669	0.974141
H	1.123960	1.474646	-0.688214
H	2.214515	0.578196	2.154796
O	3.329220	-0.612966	1.676564
H	2.820529	-1.180382	1.072211
O	-1.698637	1.047494	-0.186779
H	-0.366150	1.700299	-0.010039
H	4.069199	-0.276486	1.167496
H	-2.459715	1.536519	0.133194
O	1.461353	1.202892	2.292747
H	0.757830	0.679189	2.687570
O	1.468265	-1.712110	-0.068237
H	0.622615	-1.458376	0.349197
H	1.320799	-2.580320	-0.450433
O	1.678454	0.596539	-1.689103
H	0.972371	0.511505	-2.375638
H	1.729934	-0.282142	-1.272896
O	-0.517102	0.291442	-3.208043
H	-0.998091	-0.286779	-2.596812
H	-1.025438	1.105491	-3.212656
B	-1.830883	-0.385845	0.120352
F	-1.575655	-1.136526	-1.044538
F	-0.810789	-0.748983	1.060337
F	-3.071096	-0.663378	0.634830

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.028741
O1	H2	1.028744
O1	H3	1.051522
H4	O11	0.988195
O5	H6	0.972610
O5	H9	0.959134
O7	H10	0.959567
O7	B22	1.471829
O11	H12	0.961818
O13	H15	0.960004
O13	H14	0.976604
O16	H17	0.988491
O16	H18	0.973632
O19	H21	0.959741
O19	H20	0.969171
B22	F23	1.409125
B22	F24	1.433887
B22	F25	1.371073

Total SCF energy

	Value	Units
Total Energy	-857.98245809	Eh
Nuclear Repulsion	819.08462097	Eh
Electronic Energy	-1677.06707906	Eh
One Electron Energy	-2821.24897838	Eh
Two Electron Energy	1144.18189932	Eh
Potential Energy	-1710.77464751	Eh
Kinetic Energy	852.79218941	Eh
Virial Ratio	2.00608621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07725	-17.05165	1.02561
y	5.95483	-5.77717	0.17767
z	-2.32455	2.13789	-0.18666
μ [Debye]			2.68791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98245809	Eh
Dispersion correction	-0.01049562	Eh
Final Single Point Energy	-857.90155684	Eh
Nuclear Repulsion	819.08462097	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF25_orca
O	0.610570	2.017430	0.051770
H	0.970886	1.738634	0.974136
H	1.123938	1.474734	-0.688251
H	2.214587	0.578208	2.154832
O	3.329460	-0.612962	1.676669
H	2.820343	-1.180868	1.073117
O	-1.698626	1.047513	-0.186768
H	-0.366125	1.700331	-0.009973
H	4.068736	-0.276339	1.166679
H	-2.459737	1.536530	0.133139
O	1.461370	1.202848	2.292761
H	0.757853	0.679079	2.687503
O	1.468418	-1.712013	-0.068111
H	0.622692	-1.458263	0.349166
H	1.320948	-2.580155	-0.450472
O	1.678442	0.596542	-1.689104
H	0.972444	0.511686	-2.375757
H	1.729656	-0.282165	-1.272935
O	-0.517056	0.291416	-3.208017
H	-0.998095	-0.286947	-2.596953
H	-1.025409	1.105453	-3.212506
B	-1.830894	-0.385837	0.120339
F	-1.575640	-1.136488	-1.044572
F	-0.810806	-0.748990	1.060314
F	-3.071117	-0.663384	0.634770

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.028736
O1	H2	1.028744
O1	H3	1.051521
H4	O11	0.988198
O5	H6	0.972621
O5	H9	0.959132
O7	H10	0.959567
O7	B22	1.471836
O11	H12	0.961817
O13	H15	0.960009
O13	H14	0.976607
O16	H17	0.988497
O16	H18	0.973625
O19	H21	0.959739
O19	H20	0.969176
B22	F23	1.409131
B22	F24	1.433880
B22	F25	1.371067

Total SCF energy

	Value	Units
Total Energy	-857.98246289	Eh
Nuclear Repulsion	819.08115066	Eh
Electronic Energy	-1677.06361355	Eh
One Electron Energy	-2821.24153904	Eh
Two Electron Energy	1144.17792549	Eh
Potential Energy	-1710.77463406	Eh
Kinetic Energy	852.79217117	Eh
Virial Ratio	2.00608623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07654	-17.05204	1.02451
y	5.95461	-5.77708	0.17753
z	-2.32473	2.13750	-0.18723
μ [Debye]			2.68541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98246289	Eh
Dispersion correction	-0.01049564	Eh
Final Single Point Energy	-857.90156174	Eh
Nuclear Repulsion	819.08115066	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF25_orca
O	0.610570	2.017430	0.051770
H	0.970886	1.738634	0.974136
H	1.123938	1.474734	-0.688251
H	2.214587	0.578208	2.154832
O	3.329460	-0.612962	1.676669
H	2.820343	-1.180868	1.073117
O	-1.698626	1.047513	-0.186768
H	-0.366125	1.700331	-0.009973
H	4.068736	-0.276339	1.166679
H	-2.459737	1.536530	0.133139
O	1.461370	1.202848	2.292761
H	0.757853	0.679079	2.687503
O	1.468418	-1.712013	-0.068111
H	0.622692	-1.458263	0.349166
H	1.320948	-2.580155	-0.450472
O	1.678442	0.596542	-1.689104
H	0.972444	0.511686	-2.375757
H	1.729656	-0.282165	-1.272935
O	-0.517056	0.291416	-3.208017
H	-0.998095	-0.286947	-2.596953
H	-1.025409	1.105453	-3.212506
B	-1.830894	-0.385837	0.120339
F	-1.575640	-1.136488	-1.044572
F	-0.810806	-0.748990	1.060314
F	-3.071117	-0.663384	0.634770

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.028736
O1	H2	1.028744
O1	H3	1.051521
H4	O11	0.988198
O5	H6	0.972621
O5	H9	0.959132
O7	H10	0.959567
O7	B22	1.471836
O11	H12	0.961817
O13	H15	0.960009
O13	H14	0.976607
O16	H17	0.988497
O16	H18	0.973625
O19	H21	0.959739
O19	H20	0.969176
B22	F23	1.409131
B22	F24	1.433880
B22	F25	1.371067

Total SCF energy

	Value	Units
Total Energy	-857.98245897	Eh
Nuclear Repulsion	819.08115066	Eh
Electronic Energy	-1677.06360963	Eh
One Electron Energy	-2821.24150518	Eh
Two Electron Energy	1144.17789556	Eh
Potential Energy	-1710.77455988	Eh
Kinetic Energy	852.79210092	Eh
Virial Ratio	2.00608631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07654	-17.05202	1.02453
y	5.95461	-5.77706	0.17755
z	-2.32473	2.13753	-0.18720
μ [Debye]			2.68545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98245897	Eh
Dispersion correction	-0.01049564	Eh
Final Single Point Energy	-857.90155782	Eh
Nuclear Repulsion	819.08115066	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