/9H2O/9Agua-BF3/gas CONF31

Title:	/9H2O/9Agua-BF3/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498078
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF31_orca
B	-0.384704	-2.136076	-0.722165
F	-0.653666	-3.196081	-1.527742
F	-1.312611	-2.028077	0.315210
F	0.924898	-2.244455	-0.187930
O	-0.435616	-0.845985	-1.510453
H	-1.190439	-0.133695	-1.305035
H	0.421026	-0.352235	-1.679835
H	-2.493071	1.879640	2.223954
H	2.341764	0.662694	1.090533
H	2.454150	-1.437866	2.433683
O	1.595397	0.723636	-1.861626
H	1.989655	0.969852	-0.971675
O	-2.048114	0.965062	-1.049645
H	-1.580422	1.765337	-1.391694
H	2.319835	0.476447	-2.439990
H	-2.115130	1.106272	-0.089814
O	2.441106	1.415245	0.484190
H	1.800543	2.085313	0.781616
O	-1.726645	1.584599	1.727757
H	-1.409052	0.737899	2.164062
O	1.815048	-0.914957	1.944835
H	1.547525	-1.456274	1.176623
O	-0.389850	2.977044	-1.747923
H	-0.104218	3.271581	-0.870600
H	0.344824	2.443854	-2.076797
O	-0.892502	-0.638532	2.750027
H	0.075978	-0.685998	2.682670
H	-1.198623	-1.293518	2.108303
O	0.330534	3.164479	1.056570
H	0.396485	3.947025	1.606194
H	-0.438668	2.643241	1.383190

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	F3	1.396002
B1	F2	1.358273
B1	O5	1.512721
B1	F4	1.418524
O5	H6	1.057975
O5	H7	1.003152
H8	O19	0.959515
H9	O17	0.971521
H10	O21	0.959613
O11	H12	1.004029
O11	H15	0.959384
O13	H16	0.972475
O13	H14	0.988015
O17	H18	0.973537
O19	H20	1.004056
O21	H22	0.977109
O23	H24	0.968521
O23	H25	0.965503
O26	H28	0.966709
O26	H27	0.971979
O29	H30	0.958548
O29	H31	0.984907

Total SCF energy

	Value	Units
Total Energy	-1010.56324586	Eh
Nuclear Repulsion	1096.73765283	Eh
Electronic Energy	-2107.30089869	Eh
One Electron Energy	-3586.00953224	Eh
Two Electron Energy	1478.70863355	Eh
Potential Energy	-2014.98932832	Eh
Kinetic Energy	1004.42608246	Eh
Virial Ratio	2.00611012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80296	-3.50685	1.29610
y	25.04301	-23.12351	1.91950
z	8.20513	-6.24549	1.95963
μ [Debye]			7.71155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56324586	Eh
Dispersion correction	-0.01352138	Eh
Final Single Point Energy	-1010.46243918	Eh
Nuclear Repulsion	1096.73765283	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF31_orca
B	-0.384394	-2.135822	-0.722264
F	-0.653331	-3.195330	-1.528467
F	-1.312165	-2.028542	0.315282
F	0.925428	-2.244512	-0.188380
O	-0.435445	-0.845628	-1.510345
H	-1.191013	-0.133513	-1.306761
H	0.421003	-0.351771	-1.680275
H	-2.493312	1.879706	2.223990
H	2.341632	0.662964	1.090883
H	2.453885	-1.438157	2.434070
O	1.595800	0.723655	-1.861591
H	1.990225	0.971014	-0.972022
O	-2.048222	0.964843	-1.048868
H	-1.580902	1.765007	-1.391850
H	2.320091	0.475881	-2.439743
H	-2.114930	1.106758	-0.089196
O	2.441271	1.415263	0.484308
H	1.800865	2.085625	0.781471
O	-1.726744	1.584585	1.728061
H	-1.409108	0.738015	2.164685
O	1.816213	-0.914795	1.943892
H	1.545396	-1.458385	1.178419
O	-0.390031	2.976697	-1.747934
H	-0.104133	3.272297	-0.871047
H	0.344311	2.442686	-2.076178
O	-0.892161	-0.638415	2.750433
H	0.076295	-0.685894	2.681922
H	-1.199088	-1.293447	2.108914
O	0.330322	3.163910	1.056358
H	0.396914	3.947065	1.605148
H	-0.439239	2.643713	1.383578

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	F3	1.395983
B1	F2	1.358252
B1	O5	1.512706
B1	F4	1.418619
O5	H6	1.058035
O5	H7	1.003132
H8	O19	0.959515
H9	O17	0.971501
H10	O21	0.959587
O11	H12	1.004037
O11	H15	0.959296
O13	H16	0.972399
O13	H14	0.988072
O17	H18	0.973556
O19	H20	1.004099
O21	H22	0.977129
O23	H24	0.968529
O23	H25	0.965490
O26	H28	0.966860
O26	H27	0.972037
O29	H30	0.958612
O29	H31	0.984836

Total SCF energy

	Value	Units
Total Energy	-1010.56323580	Eh
Nuclear Repulsion	1096.73314725	Eh
Electronic Energy	-2107.29638305	Eh
One Electron Energy	-3586.00455408	Eh
Two Electron Energy	1478.70817103	Eh
Potential Energy	-2014.98875676	Eh
Kinetic Energy	1004.42552096	Eh
Virial Ratio	2.00611067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79546	-3.50470	1.29076
y	25.04262	-23.12221	1.92041
z	8.20752	-6.24710	1.96042
μ [Debye]			7.70851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5632358	Eh
Dispersion correction	-0.01352043	Eh
Final Single Point Energy	-1010.46243711	Eh
Nuclear Repulsion	1096.73314725	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF31_orca
B	-0.384225	-2.135876	-0.722374
F	-0.653368	-3.195059	-1.528943
F	-1.311840	-2.028911	0.315338
F	0.925615	-2.244880	-0.188602
O	-0.435309	-0.845319	-1.509845
H	-1.190755	-0.133322	-1.305441
H	0.421159	-0.351450	-1.679680
H	-2.493456	1.879854	2.224023
H	2.341719	0.662534	1.090569
H	2.453710	-1.438393	2.433784
O	1.595784	0.724113	-1.861539
H	1.990208	0.970167	-0.971595
O	-2.048377	0.964921	-1.048989
H	-1.581018	1.765111	-1.391771
H	2.319998	0.475895	-2.439634
H	-2.115290	1.106809	-0.089292
O	2.441356	1.415248	0.484445
H	1.800597	2.085219	0.781687
O	-1.726950	1.584734	1.727999
H	-1.409158	0.738243	2.164657
O	1.815379	-0.915261	1.944206
H	1.546989	-1.457304	1.176786
O	-0.389953	2.976483	-1.748311
H	-0.104370	3.271947	-0.871281
H	0.344452	2.442382	-2.076289
O	-0.892420	-0.638289	2.750574
H	0.076038	-0.685609	2.682171
H	-1.199194	-1.293378	2.109090
O	0.330237	3.164110	1.056122
H	0.396942	3.947124	1.605054
H	-0.439065	2.643626	1.383573

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	F3	1.395979
B1	F2	1.358256
B1	O5	1.512699
B1	F4	1.418617
O5	H6	1.058026
O5	H7	1.003139
H8	O19	0.959514
H9	O17	0.971541
H10	O21	0.959594
O11	H12	1.004048
O11	H15	0.959318
O13	H16	0.972434
O13	H14	0.988042
O17	H18	0.973543
O19	H20	1.004096
O21	H22	0.977127
O23	H24	0.968524
O23	H25	0.965497
O26	H28	0.966827
O26	H27	0.972023
O29	H30	0.958586
O29	H31	0.984862

Total SCF energy

	Value	Units
Total Energy	-1010.56323352	Eh
Nuclear Repulsion	1096.72447859	Eh
Electronic Energy	-2107.28771210	Eh
One Electron Energy	-3585.98445231	Eh
Two Electron Energy	1478.69674021	Eh
Potential Energy	-2014.98866369	Eh
Kinetic Energy	1004.42543017	Eh
Virial Ratio	2.00611076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79595	-3.50272	1.29323
y	25.04297	-23.12302	1.91995
z	8.20902	-6.24839	1.96063
μ [Debye]			7.71080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56323352	Eh
Dispersion correction	-0.01352094	Eh
Final Single Point Energy	-1010.46243452	Eh
Nuclear Repulsion	1096.72447859	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF31_orca
B	-0.384160	-2.135983	-0.722585
F	-0.653186	-3.195078	-1.529318
F	-1.311789	-2.029119	0.315093
F	0.925657	-2.244928	-0.188763
O	-0.435218	-0.845113	-1.509472
H	-1.190580	-0.133195	-1.304322
H	0.421325	-0.351292	-1.679006
H	-2.493730	1.879932	2.224070
H	2.341903	0.662231	1.090179
H	2.453377	-1.438491	2.433915
O	1.595929	0.723858	-1.861495
H	1.990396	0.970989	-0.971857
O	-2.048557	0.964937	-1.049017
H	-1.581184	1.765188	-1.391564
H	2.320208	0.476091	-2.439758
H	-2.115204	1.106512	-0.089216
O	2.441465	1.415213	0.484353
H	1.800706	2.085053	0.781879
O	-1.727115	1.584942	1.728132
H	-1.409490	0.738291	2.164561
O	1.815725	-0.915162	1.943634
H	1.546084	-1.458157	1.177316
O	-0.390144	2.976257	-1.748385
H	-0.104276	3.271321	-0.871331
H	0.344425	2.442778	-2.077047
O	-0.892256	-0.638088	2.750519
H	0.076173	-0.685521	2.682054
H	-1.199129	-1.293308	2.109313
O	0.330524	3.164163	1.056371
H	0.396805	3.947285	1.605147
H	-0.439251	2.643863	1.383087

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	F3	1.395955
B1	F2	1.358262
B1	O5	1.512661
B1	F4	1.418610
O5	H6	1.058057
O5	H7	1.003129
H8	O19	0.959517
H9	O17	0.971555
H10	O21	0.959609
O11	H12	1.004059
O11	H15	0.959352
O13	H16	0.972473
O13	H14	0.988017
O17	H18	0.973540
O19	H20	1.004079
O21	H22	0.977135
O23	H24	0.968508
O23	H25	0.965510
O26	H28	0.966762
O26	H27	0.972004
O29	H30	0.958555
O29	H31	0.984890

Total SCF energy

	Value	Units
Total Energy	-1010.56323228	Eh
Nuclear Repulsion	1096.71866025	Eh
Electronic Energy	-2107.28189253	Eh
One Electron Energy	-3585.97317535	Eh
Two Electron Energy	1478.69128282	Eh
Potential Energy	-2014.98897894	Eh
Kinetic Energy	1004.42574666	Eh
Virial Ratio	2.00611044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79391	-3.50265	1.29127
y	25.04354	-23.12340	1.92014
z	8.21181	-6.25009	1.96172
μ [Debye]			7.71076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56323228	Eh
Dispersion correction	-0.01352082	Eh
Final Single Point Energy	-1010.46243907	Eh
Nuclear Repulsion	1096.71866025	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF31_orca
B	-0.384160	-2.135983	-0.722585
F	-0.653186	-3.195078	-1.529318
F	-1.311789	-2.029119	0.315093
F	0.925657	-2.244928	-0.188763
O	-0.435218	-0.845113	-1.509472
H	-1.190580	-0.133195	-1.304322
H	0.421325	-0.351292	-1.679006
H	-2.493730	1.879932	2.224070
H	2.341903	0.662231	1.090179
H	2.453377	-1.438491	2.433915
O	1.595929	0.723858	-1.861495
H	1.990396	0.970989	-0.971857
O	-2.048557	0.964937	-1.049017
H	-1.581184	1.765188	-1.391564
H	2.320208	0.476091	-2.439758
H	-2.115204	1.106512	-0.089216
O	2.441465	1.415213	0.484353
H	1.800706	2.085053	0.781879
O	-1.727115	1.584942	1.728132
H	-1.409490	0.738291	2.164561
O	1.815725	-0.915162	1.943634
H	1.546084	-1.458157	1.177316
O	-0.390144	2.976257	-1.748385
H	-0.104276	3.271321	-0.871331
H	0.344425	2.442778	-2.077047
O	-0.892256	-0.638088	2.750519
H	0.076173	-0.685521	2.682054
H	-1.199129	-1.293308	2.109313
O	0.330524	3.164163	1.056371
H	0.396805	3.947285	1.605147
H	-0.439251	2.643863	1.383087

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	F3	1.395955
B1	F2	1.358262
B1	O5	1.512661
B1	F4	1.418610
O5	H6	1.058057
O5	H7	1.003129
H8	O19	0.959517
H9	O17	0.971555
H10	O21	0.959609
O11	H12	1.004059
O11	H15	0.959352
O13	H16	0.972473
O13	H14	0.988017
O17	H18	0.973540
O19	H20	1.004079
O21	H22	0.977135
O23	H24	0.968508
O23	H25	0.965510
O26	H28	0.966762
O26	H27	0.972004
O29	H30	0.958555
O29	H31	0.984890

Total SCF energy

	Value	Units
Total Energy	-1010.56323414	Eh
Nuclear Repulsion	1096.71866025	Eh
Electronic Energy	-2107.28189440	Eh
One Electron Energy	-3585.97330482	Eh
Two Electron Energy	1478.69141043	Eh
Potential Energy	-2014.98904208	Eh
Kinetic Energy	1004.42580794	Eh
Virial Ratio	2.00611038

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79391	-3.50258	1.29133
y	25.04354	-23.12327	1.92027
z	8.21181	-6.25019	1.96162
μ [Debye]			7.71089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56323414	Eh
Dispersion correction	-0.01352082	Eh
Final Single Point Energy	-1010.46244093	Eh
Nuclear Repulsion	1096.71866025	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