/6H2O/6Agua-BF3/gas CONF76

Title:	/6H2O/6Agua-BF3/gas CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498686
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF76_orca
B	0.668720	0.574263	0.294028
F	0.533013	0.054010	1.576078
F	0.794937	1.956931	0.319403
F	1.731106	-0.018855	-0.364793
O	-0.620173	0.254814	-0.457004
H	-0.731169	-0.758678	-0.641428
H	-0.714446	0.778777	-1.323475
H	2.398185	1.833119	-2.407355
H	-2.497321	-3.662307	1.328546
H	-0.769385	-0.818027	2.665422
O	-0.702355	1.616623	-2.622159
H	0.204944	2.000511	-2.671482
O	-0.782195	-2.211518	-0.853225
H	-1.098995	-2.702478	-0.044810
H	-1.305648	2.363075	-2.583448
H	0.112082	-2.521683	-1.019537
O	-1.569491	-3.420697	1.332891
H	-1.459821	-2.771977	2.065429
O	1.811465	2.594074	-2.354269
H	1.721401	2.752031	-1.405858
O	-1.225150	-1.500879	3.178005
H	-0.617288	-1.729161	3.884183

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	O5	1.525563
B1	F2	1.390227
B1	F4	1.383654
B1	F3	1.388649
O5	H7	1.016955
O5	H6	1.036098
H8	O19	0.962347
H9	O17	0.958782
H10	O21	0.967858
O11	H15	0.960548
O11	H12	0.986405
O13	H14	0.997466
O13	H16	0.961038
O17	H18	0.984620
O19	H20	0.965684
O21	H22	0.959321

Total SCF energy

	Value	Units
Total Energy	-781.68798509	Eh
Nuclear Repulsion	661.06645938	Eh
Electronic Energy	-1442.75444446	Eh
One Electron Energy	-2401.18008988	Eh
Two Electron Energy	958.42564541	Eh
Potential Energy	-1558.69453227	Eh
Kinetic Energy	777.00654718	Eh
Virial Ratio	2.00602497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.34385	7.82498	-0.51887
y	-7.05899	6.56937	-0.48963
z	-3.76191	3.77262	0.01071
μ [Debye]			1.81357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68798509	Eh
Dispersion correction	-0.00780532	Eh
Final Single Point Energy	-781.62073786	Eh
Nuclear Repulsion	661.06645938	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF76_orca
B	0.669526	0.573675	0.295699
F	0.528575	0.055143	1.578284
F	0.794441	1.955326	0.322258
F	1.737609	-0.017961	-0.356660
O	-0.614859	0.252461	-0.460182
H	-0.726526	-0.760571	-0.644603
H	-0.710363	0.777509	-1.325914
H	2.395315	1.834939	-2.409393
H	-2.496935	-3.658771	1.329310
H	-0.766659	-0.814937	2.667397
O	-0.702603	1.617046	-2.623161
H	0.201819	2.005993	-2.668384
O	-0.783504	-2.213338	-0.856564
H	-1.099115	-2.702245	-0.046933
H	-1.308878	2.360142	-2.583428
H	0.108266	-2.527364	-1.027842
O	-1.569106	-3.417113	1.332401
H	-1.459320	-2.768016	2.064519
O	1.808567	2.594124	-2.351249
H	1.717181	2.740498	-1.402073
O	-1.224223	-1.497095	3.177955
H	-0.616784	-1.727471	3.883705

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	1.384343
B1	F2	1.390599
B1	O5	1.524526
B1	F3	1.387540
O5	H7	1.017000
O5	H6	1.035719
H8	O19	0.961257
H9	O17	0.958788
H10	O21	0.967147
O11	H15	0.959864
O11	H12	0.985548
O13	H14	0.997067
O13	H16	0.960834
O17	H18	0.984569
O19	H20	0.964734
O21	H22	0.959238

Total SCF energy

	Value	Units
Total Energy	-781.68807044	Eh
Nuclear Repulsion	661.13743937	Eh
Electronic Energy	-1442.82550981	Eh
One Electron Energy	-2401.30650242	Eh
Two Electron Energy	958.48099261	Eh
Potential Energy	-1558.70700154	Eh
Kinetic Energy	777.01893110	Eh
Virial Ratio	2.00600904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35319	7.82799	-0.52520
y	-7.06469	6.56692	-0.49777
z	-3.79260	3.79316	0.00055
μ [Debye]			1.83926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68807044	Eh
Dispersion correction	-0.00780504	Eh
Final Single Point Energy	-781.62078374	Eh
Nuclear Repulsion	661.13743937	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF76_orca
B	0.670950	0.572025	0.299939
F	0.519002	0.057963	1.584455
F	0.792310	1.951893	0.325417
F	1.748898	-0.017802	-0.340347
O	-0.600867	0.244489	-0.468237
H	-0.714405	-0.767600	-0.652583
H	-0.701772	0.772832	-1.331590
H	2.388743	1.844115	-2.415156
H	-2.495577	-3.645799	1.332287
H	-0.758871	-0.805941	2.670728
O	-0.705404	1.616522	-2.624407
H	0.196045	2.010173	-2.668669
O	-0.786286	-2.219446	-0.867855
H	-1.098854	-2.702158	-0.053972
H	-1.314985	2.355859	-2.581754
H	0.097738	-2.546605	-1.053762
O	-1.567431	-3.405196	1.331492
H	-1.456061	-2.754015	2.061488
O	1.795892	2.595690	-2.334557
H	1.709577	2.711483	-1.380774
O	-1.221606	-1.485359	3.179375
H	-0.614583	-1.721137	3.883632

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	1.385581
B1	F2	1.391880
B1	O5	1.521477
B1	F3	1.385429
O5	H7	1.017205
O5	H6	1.034987
H8	O19	0.960642
H9	O17	0.958825
H10	O21	0.966672
O11	H15	0.959181
O11	H12	0.984647
O13	H14	0.996552
O13	H16	0.960777
O17	H18	0.984548
O19	H20	0.964656
O21	H22	0.959190

Total SCF energy

	Value	Units
Total Energy	-781.68836445	Eh
Nuclear Repulsion	661.48175362	Eh
Electronic Energy	-1443.17011807	Eh
One Electron Energy	-2401.98405893	Eh
Two Electron Energy	958.81394086	Eh
Potential Energy	-1558.72053951	Eh
Kinetic Energy	777.03217505	Eh
Virial Ratio	2.00599227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35513	7.83224	-0.52289
y	-7.07682	6.55867	-0.51815
z	-3.86454	3.83185	-0.03269
μ [Debye]			1.87296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68836445	Eh
Dispersion correction	-0.00780687	Eh
Final Single Point Energy	-781.62082837	Eh
Nuclear Repulsion	661.48175362	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF76_orca
B	0.670409	0.570687	0.300114
F	0.519365	0.056154	1.584568
F	0.790824	1.951171	0.326498
F	1.748177	-0.018328	-0.340318
O	-0.600463	0.242429	-0.468803
H	-0.712756	-0.769502	-0.655407
H	-0.702504	0.772713	-1.331020
H	2.392259	1.846730	-2.415133
H	-2.495271	-3.641737	1.332853
H	-0.758010	-0.803836	2.670438
O	-0.705308	1.615312	-2.623923
H	0.195959	2.011306	-2.665064
O	-0.786535	-2.220975	-0.870646
H	-1.098258	-2.702494	-0.055488
H	-1.317065	2.353372	-2.581336
H	0.096094	-2.550485	-1.058469
O	-1.566873	-3.402140	1.331551
H	-1.454489	-2.750784	2.061306
O	1.796170	2.595958	-2.332467
H	1.706128	2.708688	-1.378303
O	-1.221110	-1.483151	3.179887
H	-0.614282	-1.719103	3.884318

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	1.385163
B1	F2	1.391898
B1	O5	1.521217
B1	F3	1.385977
O5	H7	1.017365
O5	H6	1.035102
H8	O19	0.960988
H9	O17	0.958818
H10	O21	0.967196
O11	H15	0.959580
O11	H12	0.985285
O13	H14	0.996752
O13	H16	0.960671
O17	H18	0.984600
O19	H20	0.965010
O21	H22	0.959238

Total SCF energy

	Value	Units
Total Energy	-781.68841037	Eh
Nuclear Repulsion	661.54055226	Eh
Electronic Energy	-1443.22896263	Eh
One Electron Energy	-2402.10324962	Eh
Two Electron Energy	958.87428699	Eh
Potential Energy	-1558.71554939	Eh
Kinetic Energy	777.02713903	Eh
Virial Ratio	2.00599885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35157	7.82897	-0.52260
y	-7.06700	6.54908	-0.51792
z	-3.86783	3.83282	-0.03501
μ [Debye]			1.87228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68841037	Eh
Dispersion correction	-0.0078076	Eh
Final Single Point Energy	-781.62083469	Eh
Nuclear Repulsion	661.54055226	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF76_orca
B	0.668514	0.564811	0.298832
F	0.520651	0.051374	1.583997
F	0.785342	1.947798	0.325597
F	1.745950	-0.022102	-0.340827
O	-0.601577	0.234920	-0.469773
H	-0.710604	-0.777101	-0.660849
H	-0.704862	0.768070	-1.330638
H	2.401039	1.858263	-2.414343
H	-2.493739	-3.627915	1.334058
H	-0.755111	-0.796713	2.669775
O	-0.705551	1.612171	-2.619958
H	0.197506	2.007856	-2.659014
O	-0.787605	-2.226168	-0.879907
H	-1.096289	-2.703716	-0.060518
H	-1.318631	2.350104	-2.577835
H	0.091230	-2.562082	-1.072910
O	-1.564456	-3.391870	1.331682
H	-1.449144	-2.739940	2.060804
O	1.793078	2.597975	-2.322742
H	1.698995	2.703889	-1.367611
O	-1.218984	-1.475787	3.180942
H	-0.613271	-1.711857	3.886409

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	1.383654
B1	F2	1.391808
B1	O5	1.520761
B1	F3	1.388171
O5	H7	1.017843
O5	H6	1.035656
H8	O19	0.961863
H9	O17	0.958796
H10	O21	0.968303
O11	H15	0.960305
O11	H12	0.986714
O13	H14	0.997365
O13	H16	0.960437
O17	H18	0.984849
O19	H20	0.965580
O21	H22	0.959323

Total SCF energy

	Value	Units
Total Energy	-781.68854615	Eh
Nuclear Repulsion	661.88013054	Eh
Electronic Energy	-1443.56867669	Eh
One Electron Energy	-2402.79894343	Eh
Two Electron Energy	959.23026675	Eh
Potential Energy	-1558.70713335	Eh
Kinetic Energy	777.01858720	Eh
Virial Ratio	2.00601010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32886	7.81911	-0.50975
y	-7.02877	6.51065	-0.51812
z	-3.86719	3.82255	-0.04465
μ [Debye]			1.85096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68854615	Eh
Dispersion correction	-0.00781272	Eh
Final Single Point Energy	-781.62082563	Eh
Nuclear Repulsion	661.88013054	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF76_orca
B	0.667980	0.563248	0.298257
F	0.520154	0.049772	1.583430
F	0.784166	1.946264	0.325155
F	1.745736	-0.022856	-0.341630
O	-0.602374	0.233363	-0.469889
H	-0.710691	-0.778659	-0.662142
H	-0.704964	0.767063	-1.330614
H	2.399792	1.860290	-2.412788
H	-2.493075	-3.625442	1.333925
H	-0.754259	-0.795690	2.670295
O	-0.704354	1.611676	-2.619197
H	0.198239	2.007130	-2.658452
O	-0.788350	-2.227297	-0.880920
H	-1.096370	-2.703593	-0.060697
H	-1.316761	2.349627	-2.576689
H	0.090397	-2.563462	-1.074500
O	-1.563558	-3.390294	1.331711
H	-1.448137	-2.738025	2.060600
O	1.792110	2.599209	-2.321536
H	1.698418	2.704279	-1.366505
O	-1.218480	-1.474266	3.180832
H	-0.613136	-1.710360	3.886528

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	1.383666
B1	F2	1.391826
B1	O5	1.520747
B1	F3	1.388148
O5	H7	1.017943
O5	H6	1.035800
H8	O19	0.961044
H9	O17	0.958802
H10	O21	0.967788
O11	H15	0.959907
O11	H12	0.986204
O13	H14	0.997246
O13	H16	0.960560
O17	H18	0.984914
O19	H20	0.965351
O21	H22	0.959265

Total SCF energy

	Value	Units
Total Energy	-781.68856918	Eh
Nuclear Repulsion	661.99709895	Eh
Electronic Energy	-1443.68566814	Eh
One Electron Energy	-2403.02823682	Eh
Two Electron Energy	959.34256868	Eh
Potential Energy	-1558.71202083	Eh
Kinetic Energy	777.02345165	Eh
Virial Ratio	2.00600383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32284	7.81503	-0.50781
y	-7.01691	6.49999	-0.51692
z	-3.86234	3.81824	-0.04410
μ [Debye]			1.84525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68856918	Eh
Dispersion correction	-0.00781522	Eh
Final Single Point Energy	-781.62082564	Eh
Nuclear Repulsion	661.99709895	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF76_orca
B	0.667980	0.563248	0.298257
F	0.520154	0.049772	1.583430
F	0.784166	1.946264	0.325155
F	1.745736	-0.022856	-0.341630
O	-0.602374	0.233363	-0.469889
H	-0.710691	-0.778659	-0.662142
H	-0.704964	0.767063	-1.330614
H	2.399792	1.860290	-2.412788
H	-2.493075	-3.625442	1.333925
H	-0.754259	-0.795690	2.670295
O	-0.704354	1.611676	-2.619197
H	0.198239	2.007130	-2.658452
O	-0.788350	-2.227297	-0.880920
H	-1.096370	-2.703593	-0.060697
H	-1.316761	2.349627	-2.576689
H	0.090397	-2.563462	-1.074500
O	-1.563558	-3.390294	1.331711
H	-1.448137	-2.738025	2.060600
O	1.792110	2.599209	-2.321536
H	1.698418	2.704279	-1.366505
O	-1.218480	-1.474266	3.180832
H	-0.613136	-1.710360	3.886528

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	1.383666
B1	F2	1.391826
B1	O5	1.520747
B1	F3	1.388148
O5	H7	1.017943
O5	H6	1.035800
H8	O19	0.961044
H9	O17	0.958802
H10	O21	0.967788
O11	H15	0.959907
O11	H12	0.986204
O13	H14	0.997246
O13	H16	0.960560
O17	H18	0.984914
O19	H20	0.965351
O21	H22	0.959265

Total SCF energy

	Value	Units
Total Energy	-781.68858270	Eh
Nuclear Repulsion	661.99709895	Eh
Electronic Energy	-1443.68568166	Eh
One Electron Energy	-2403.02900042	Eh
Two Electron Energy	959.34331876	Eh
Potential Energy	-1558.71288455	Eh
Kinetic Energy	777.02430184	Eh
Virial Ratio	2.00600275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32284	7.81502	-0.50781
y	-7.01691	6.49999	-0.51692
z	-3.86234	3.81830	-0.04404
μ [Debye]			1.84524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6885827	Eh
Dispersion correction	-0.00781522	Eh
Final Single Point Energy	-781.62083916	Eh
Nuclear Repulsion	661.99709895	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges