/5H2O/5H2O-BF3/gas CONF6

Title:	/5H2O/5H2O-BF3/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495603
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 CONF6_orca
H	-0.817440	1.247777	-0.508960
O	2.144716	1.866868	0.079996
H	2.017763	2.457211	0.825813
O	-3.079749	-0.464925	0.961133
H	-2.566102	-0.704059	1.737605
H	2.643100	1.088402	0.423780
H	-2.698708	-1.003846	0.256098
O	0.026651	0.776134	-0.826820
H	0.856297	1.268718	-0.497466
O	-2.114849	1.861893	0.032417
H	-2.576147	1.094965	0.449039
H	-2.692730	2.176655	-0.666510
O	3.172754	-0.466317	0.967032
H	3.301170	-0.948745	0.144273
H	2.359627	-0.843071	1.323906
B	0.058927	-0.736381	-0.586471
F	1.164448	-1.221269	-1.235673
F	0.141938	-0.974178	0.791955
F	-1.129226	-1.245446	-1.083735

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	1.017827
O2	H6	0.986196
O2	H3	0.959617
O4	H5	0.961211
O4	H7	0.965765
O8	B16	1.531833
O8	H9	1.019522
O10	H11	0.987192
O10	H12	0.959959
O13	H15	0.964613
O13	H14	0.962372
B16	F18	1.401248
B16	F17	1.370677
B16	F19	1.384964

Total SCF energy

	Value	Units
Total Energy	-705.40407736	Eh
Nuclear Repulsion	564.51429234	Eh
Electronic Energy	-1269.91836970	Eh
One Electron Energy	-2103.03540322	Eh
Two Electron Energy	833.11703352	Eh
Potential Energy	-1406.58244718	Eh
Kinetic Energy	701.17836982	Eh
Virial Ratio	2.00602658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60219	0.25476	-0.34743
y	9.65626	-8.71813	0.93813
z	5.61438	-4.73742	0.87696
μ [Debye]			3.38150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40407736	Eh
Dispersion correction	-0.00692237	Eh
Final Single Point Energy	-705.34410111	Eh
Nuclear Repulsion	564.51429234	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF6_orca
H	-0.817515	1.247410	-0.509848
O	2.144932	1.867687	0.079514
H	2.019156	2.461157	0.822888
O	-3.079077	-0.464811	0.962931
H	-2.564351	-0.706586	1.737506
H	2.643349	1.090500	0.426245
H	-2.700146	-1.001901	0.255519
O	0.026731	0.775177	-0.826394
H	0.855883	1.268129	-0.496707
O	-2.113664	1.862172	0.033759
H	-2.574923	1.094130	0.448425
H	-2.691919	2.177381	-0.664678
O	3.170632	-0.465028	0.967520
H	3.304300	-0.950353	0.147558
H	2.357207	-0.842857	1.319623
B	0.057762	-0.737167	-0.586866
F	1.164617	-1.223014	-1.234269
F	0.138828	-0.976025	0.791347
F	-1.129360	-1.245616	-1.086656

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	1.017820
O2	H6	0.986236
O2	H3	0.959495
O4	H5	0.960919
O4	H7	0.965653
O8	B16	1.531509
O8	H9	1.019406
O10	H11	0.987216
O10	H12	0.959974
O13	H15	0.963531
O13	H14	0.962157
B16	F18	1.401105
B16	F17	1.371242
B16	F19	1.384763

Total SCF energy

	Value	Units
Total Energy	-705.40405697	Eh
Nuclear Repulsion	564.50387372	Eh
Electronic Energy	-1269.90793069	Eh
One Electron Energy	-2103.01430964	Eh
Two Electron Energy	833.10637895	Eh
Potential Energy	-1406.58533320	Eh
Kinetic Energy	701.18127623	Eh
Virial Ratio	2.00602238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59203	0.24731	-0.34472
y	9.66514	-8.72495	0.94019
z	5.61529	-4.74182	0.87347
μ [Debye]			3.37757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40405697	Eh
Dispersion correction	-0.00692161	Eh
Final Single Point Energy	-705.3441102	Eh
Nuclear Repulsion	564.50387372	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF6_orca
H	-0.815293	1.247407	-0.508755
O	2.145426	1.869959	0.078259
H	2.022238	2.466791	0.819239
O	-3.077077	-0.464496	0.962652
H	-2.561606	-0.709752	1.735393
H	2.644237	1.093516	0.426428
H	-2.702607	-1.001875	0.253361
O	0.027600	0.772918	-0.825495
H	0.857277	1.265747	-0.497775
O	-2.110833	1.862911	0.035369
H	-2.570280	1.095577	0.453588
H	-2.692589	2.175676	-0.661333
O	3.166392	-0.462502	0.971826
H	3.310015	-0.948727	0.154199
H	2.349257	-0.841294	1.312061
B	0.055076	-0.739146	-0.587620
F	1.162712	-1.227737	-1.233572
F	0.134052	-0.980082	0.790186
F	-1.131554	-1.244505	-1.090582

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	1.017808
O2	H6	0.986356
O2	H3	0.959393
O4	H5	0.960723
O4	H7	0.965452
O8	B16	1.530907
O8	H9	1.019139
O10	H11	0.987320
O10	H12	0.960029
O13	H15	0.962784
O13	H14	0.962058
B16	F18	1.400941
B16	F17	1.372163
B16	F19	1.384359

Total SCF energy

	Value	Units
Total Energy	-705.40404946	Eh
Nuclear Repulsion	564.49563504	Eh
Electronic Energy	-1269.89968450	Eh
One Electron Energy	-2102.99767920	Eh
Two Electron Energy	833.09799470	Eh
Potential Energy	-1406.58818818	Eh
Kinetic Energy	701.18413872	Eh
Virial Ratio	2.00601826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56686	0.22610	-0.34076
y	9.68336	-8.74038	0.94298
z	5.62016	-4.75101	0.86915
μ [Debye]			3.37279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40404946	Eh
Dispersion correction	-0.00692157	Eh
Final Single Point Energy	-705.34411729	Eh
Nuclear Repulsion	564.49563504	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF6_orca
H	-0.814376	1.246356	-0.508081
O	2.146709	1.871099	0.075546
H	2.024708	2.472482	0.813146
O	-3.075925	-0.465012	0.964000
H	-2.557155	-0.713663	1.733591
H	2.643403	1.095368	0.427889
H	-2.705402	-1.000408	0.251063
O	0.028183	0.771112	-0.824745
H	0.857574	1.264464	-0.497698
O	-2.108020	1.862999	0.038663
H	-2.568190	1.095007	0.454788
H	-2.690033	2.177385	-0.657121
O	3.161928	-0.460841	0.976397
H	3.315884	-0.946826	0.160257
H	2.339913	-0.839952	1.306598
B	0.053558	-0.741015	-0.588596
F	1.161263	-1.230528	-1.234047
F	0.131446	-0.983451	0.789121
F	-1.133022	-1.244188	-1.093322

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	1.017860
O2	H6	0.986209
O2	H3	0.959479
O4	H5	0.960843
O4	H7	0.965513
O8	B16	1.530666
O8	H9	1.018943
O10	H11	0.987283
O10	H12	0.960048
O13	H15	0.963570
O13	H14	0.962273
B16	F18	1.401052
B16	F17	1.372312
B16	F19	1.384162

Total SCF energy

	Value	Units
Total Energy	-705.40406261	Eh
Nuclear Repulsion	564.48517250	Eh
Electronic Energy	-1269.88923511	Eh
One Electron Energy	-2102.97352647	Eh
Two Electron Energy	833.08429136	Eh
Potential Energy	-1406.58576611	Eh
Kinetic Energy	701.18170349	Eh
Virial Ratio	2.00602178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55173	0.21341	-0.33832
y	9.70120	-8.75249	0.94872
z	5.62229	-4.76241	0.85987
μ [Debye]			3.36623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40406261	Eh
Dispersion correction	-0.00692203	Eh
Final Single Point Energy	-705.34412074	Eh
Nuclear Repulsion	564.4851725	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF6_orca
H	-0.812627	1.244987	-0.505549
O	2.148416	1.872254	0.070489
H	2.027431	2.480310	0.802873
O	-3.074455	-0.466278	0.964462
H	-2.550329	-0.718619	1.729471
H	2.642168	1.097928	0.429451
H	-2.709645	-1.000105	0.247313
O	0.028778	0.769144	-0.824603
H	0.858738	1.262946	-0.500282
O	-2.103812	1.863002	0.044212
H	-2.564811	1.095012	0.459390
H	-2.686290	2.180050	-0.650014
O	3.152431	-0.457939	0.984191
H	3.324791	-0.944632	0.171801
H	2.324882	-0.839186	1.300416
B	0.052445	-0.743407	-0.590799
F	1.158494	-1.233502	-1.237586
F	0.131366	-0.987683	0.787002
F	-1.135519	-1.243898	-1.094755

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	1.017931
O2	H6	0.986015
O2	H3	0.959560
O4	H5	0.961053
O4	H7	0.965588
O8	B16	1.530698
O8	H9	1.018753
O10	H11	0.987270
O10	H12	0.960078
O13	H15	0.964461
O13	H14	0.962578
B16	F18	1.401512
B16	F17	1.371813
B16	F19	1.384096

Total SCF energy

	Value	Units
Total Energy	-705.40410998	Eh
Nuclear Repulsion	564.53449804	Eh
Electronic Energy	-1269.93860802	Eh
One Electron Energy	-2103.07366751	Eh
Two Electron Energy	833.13505949	Eh
Potential Energy	-1406.58270162	Eh
Kinetic Energy	701.17859164	Eh
Virial Ratio	2.00602631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53360	0.20406	-0.32954
y	9.72247	-8.76823	0.95424
z	5.63166	-4.78258	0.84908
μ [Debye]			3.35297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40410998	Eh
Dispersion correction	-0.00692321	Eh
Final Single Point Energy	-705.34412439	Eh
Nuclear Repulsion	564.53449804	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF6_orca
H	-0.812156	1.244214	-0.504060
O	2.149349	1.871982	0.066712
H	2.028172	2.482854	0.796615
O	-3.073949	-0.467640	0.964772
H	-2.546767	-0.720883	1.727381
H	2.640072	1.097374	0.429390
H	-2.710846	-1.000156	0.245827
O	0.028628	0.768868	-0.825583
H	0.859286	1.262503	-0.502597
O	-2.101737	1.862692	0.048421
H	-2.564020	1.094273	0.461315
H	-2.683219	2.183202	-0.645010
O	3.147859	-0.456840	0.989602
H	3.326960	-0.943891	0.179528
H	2.317878	-0.836789	1.300264
B	0.052846	-0.744217	-0.593227
F	1.157351	-1.233685	-1.241584
F	0.133280	-0.989420	0.784808
F	-1.136528	-1.244052	-1.095071

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	1.017963
O2	H6	0.986084
O2	H3	0.959483
O4	H5	0.961054
O4	H7	0.965556
O8	B16	1.531013
O8	H9	1.018817
O10	H11	0.987246
O10	H12	0.960049
O13	H15	0.964231
O13	H14	0.962037
B16	F18	1.401990
B16	F17	1.371086
B16	F19	1.384302

Total SCF energy

	Value	Units
Total Energy	-705.40412668	Eh
Nuclear Repulsion	564.55218867	Eh
Electronic Energy	-1269.95631535	Eh
One Electron Energy	-2103.10453759	Eh
Two Electron Energy	833.14822224	Eh
Potential Energy	-1406.58455826	Eh
Kinetic Energy	701.18043158	Eh
Virial Ratio	2.00602369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53202	0.20582	-0.32620
y	9.73107	-8.77305	0.95802
z	5.64553	-4.80103	0.84450
μ [Debye]			3.35035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40412668	Eh
Dispersion correction	-0.00692401	Eh
Final Single Point Energy	-705.3441266	Eh
Nuclear Repulsion	564.55218867	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF6_orca
H	-0.812156	1.244214	-0.504060
O	2.149349	1.871982	0.066712
H	2.028172	2.482854	0.796615
O	-3.073949	-0.467640	0.964772
H	-2.546767	-0.720883	1.727381
H	2.640072	1.097374	0.429390
H	-2.710846	-1.000156	0.245827
O	0.028628	0.768868	-0.825583
H	0.859286	1.262503	-0.502597
O	-2.101737	1.862692	0.048421
H	-2.564020	1.094273	0.461315
H	-2.683219	2.183202	-0.645010
O	3.147859	-0.456840	0.989602
H	3.326960	-0.943891	0.179528
H	2.317878	-0.836789	1.300264
B	0.052846	-0.744217	-0.593227
F	1.157351	-1.233685	-1.241584
F	0.133280	-0.989420	0.784808
F	-1.136528	-1.244052	-1.095071

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	1.017963
O2	H6	0.986084
O2	H3	0.959483
O4	H5	0.961054
O4	H7	0.965556
O8	B16	1.531013
O8	H9	1.018817
O10	H11	0.987246
O10	H12	0.960049
O13	H15	0.964231
O13	H14	0.962037
B16	F18	1.401990
B16	F17	1.371086
B16	F19	1.384302

Total SCF energy

	Value	Units
Total Energy	-705.40413423	Eh
Nuclear Repulsion	564.55218867	Eh
Electronic Energy	-1269.95632290	Eh
One Electron Energy	-2103.10491034	Eh
Two Electron Energy	833.14858744	Eh
Potential Energy	-1406.58503304	Eh
Kinetic Energy	701.18089881	Eh
Virial Ratio	2.00602303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53202	0.20572	-0.32630
y	9.73107	-8.77309	0.95798
z	5.64553	-4.80101	0.84452
μ [Debye]			3.35037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40413423	Eh
Dispersion correction	-0.00692401	Eh
Final Single Point Energy	-705.34413415	Eh
Nuclear Repulsion	564.55218867	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