/6H2O/6Agua-BF3/gas CONF87

Title:	/6H2O/6Agua-BF3/gas CONF87_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498700
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF87_orca
B	0.940706	-0.291081	0.535070
F	2.158260	0.375273	0.590879
F	1.094412	-1.578550	0.056441
F	0.312943	-0.290328	1.775391
O	0.045904	0.495825	-0.422626
H	0.524543	0.826930	-1.260932
H	-0.814193	-0.011671	-0.695128
H	2.146365	0.673233	-2.443520
H	-4.295140	-0.693089	1.270829
H	-1.242536	0.705047	2.278520
O	-2.025780	-0.778004	-1.033778
H	-2.768413	-0.563572	-0.406940
O	3.453431	-0.322474	-1.909574
H	3.166961	-1.239494	-1.957179
H	-1.842175	-1.716498	-0.948379
H	3.411964	-0.116210	-0.966803
O	-3.811479	-0.052943	0.746450
H	-3.250478	0.452098	1.378459
O	1.327281	1.219697	-2.503895
H	1.614834	2.135502	-2.492912
O	-2.058707	1.221260	2.333981
H	-1.826370	2.081692	1.977343

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	1.390138
B1	F2	1.389093
B1	F3	1.382132
B1	O5	1.528749
O5	H7	1.035170
O5	H6	1.020531
H8	O19	0.986492
H9	O17	0.958482
H10	O21	0.967309
O11	H12	0.995194
O11	H15	0.960091
O13	H16	0.965961
O13	H14	0.961903
O17	H18	0.984492
O19	H20	0.959951
O21	H22	0.959955

Total SCF energy

	Value	Units
Total Energy	-781.68735909	Eh
Nuclear Repulsion	665.74005450	Eh
Electronic Energy	-1447.42741359	Eh
One Electron Energy	-2410.30301540	Eh
Two Electron Energy	962.87560181	Eh
Potential Energy	-1558.69262549	Eh
Kinetic Energy	777.00526641	Eh
Virial Ratio	2.00602582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96237	9.46765	-0.49472
y	4.02697	-3.87227	0.15470
z	-6.82132	6.41500	-0.40632
μ [Debye]			1.67408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68735909	Eh
Dispersion correction	-0.00798322	Eh
Final Single Point Energy	-781.62003311	Eh
Nuclear Repulsion	665.7400545	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF87_orca
B	0.940855	-0.293020	0.536407
F	2.157960	0.373502	0.593155
F	1.095191	-1.580623	0.057622
F	0.312069	-0.293271	1.776299
O	0.046287	0.493894	-0.420960
H	0.524389	0.826146	-1.258869
H	-0.814091	-0.012922	-0.694458
H	2.145003	0.673949	-2.442801
H	-4.297497	-0.691256	1.267357
H	-1.239196	0.707689	2.276029
O	-2.025998	-0.776786	-1.034611
H	-2.767882	-0.562950	-0.406777
O	3.452927	-0.320055	-1.909407
H	3.170292	-1.237392	-1.958602
H	-1.841960	-1.715038	-0.947708
H	3.410518	-0.115961	-0.966736
O	-3.809983	-0.052364	0.745341
H	-3.248584	0.449930	1.378718
O	1.324925	1.218615	-2.503737
H	1.611101	2.134742	-2.495712
O	-2.056311	1.222093	2.333024
H	-1.827688	2.083711	1.978125

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	1.390217
B1	F2	1.388818
B1	F3	1.382381
B1	O5	1.528410
O5	H7	1.035333
O5	H6	1.020326
H8	O19	0.986358
H9	O17	0.958308
H10	O21	0.967232
O11	H12	0.995135
O11	H15	0.960072
O13	H16	0.965444
O13	H14	0.961150
O17	H18	0.984192
O19	H20	0.959818
O21	H22	0.959483

Total SCF energy

	Value	Units
Total Energy	-781.68735608	Eh
Nuclear Repulsion	665.79176884	Eh
Electronic Energy	-1447.47912491	Eh
One Electron Energy	-2410.40655755	Eh
Two Electron Energy	962.92743264	Eh
Potential Energy	-1558.69920922	Eh
Kinetic Energy	777.01185314	Eh
Virial Ratio	2.00601729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96354	9.46567	-0.49787
y	4.04593	-3.88781	0.15812
z	-6.83435	6.42485	-0.40950
μ [Debye]			1.68711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68735608	Eh
Dispersion correction	-0.00798374	Eh
Final Single Point Energy	-781.62004012	Eh
Nuclear Repulsion	665.79176884	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF87_orca
B	0.941042	-0.300847	0.541585
F	2.157356	0.365301	0.600176
F	1.095984	-1.588915	0.062288
F	0.309958	-0.303483	1.780753
O	0.047635	0.486663	-0.414518
H	0.522793	0.821389	-1.252286
H	-0.815330	-0.016343	-0.689712
H	2.139020	0.675084	-2.442227
H	-4.303123	-0.684052	1.258571
H	-1.227103	0.715115	2.267805
O	-2.025060	-0.774627	-1.037999
H	-2.767679	-0.558281	-0.411381
O	3.452800	-0.308725	-1.907816
H	3.183022	-1.228516	-1.965131
H	-1.842067	-1.712460	-0.943091
H	3.405644	-0.112799	-0.964354
O	-3.803873	-0.051149	0.740770
H	-3.243466	0.449142	1.375648
O	1.315991	1.214901	-2.503116
H	1.597833	2.132278	-2.505641
O	-2.047820	1.223051	2.329687
H	-1.831246	2.089863	1.981675

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	1.390615
B1	F2	1.388022
B1	F3	1.383059
B1	O5	1.527246
O5	H7	1.036077
O5	H6	1.019643
H8	O19	0.986147
H9	O17	0.958089
H10	O21	0.967163
O11	H12	0.995459
O11	H15	0.960221
O13	H16	0.964744
O13	H14	0.960250
O17	H18	0.983574
O19	H20	0.959699
O21	H22	0.958843

Total SCF energy

	Value	Units
Total Energy	-781.68734856	Eh
Nuclear Repulsion	665.94640617	Eh
Electronic Energy	-1447.63375472	Eh
One Electron Energy	-2410.72643410	Eh
Two Electron Energy	963.09267938	Eh
Potential Energy	-1558.70627739	Eh
Kinetic Energy	777.01892883	Eh
Virial Ratio	2.00600812

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.97127	9.45533	-0.51594
y	4.12620	-3.94881	0.17739
z	-6.88418	6.46311	-0.42107
μ [Debye]			1.75175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68734856	Eh
Dispersion correction	-0.00798504	Eh
Final Single Point Energy	-781.6200319	Eh
Nuclear Repulsion	665.94640617	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF87_orca
B	0.940541	-0.302460	0.542361
F	2.157218	0.363409	0.601239
F	1.095386	-1.590395	0.063233
F	0.309449	-0.304574	1.781642
O	0.047411	0.485034	-0.414052
H	0.522693	0.820103	-1.251583
H	-0.814787	-0.019142	-0.690439
H	2.139405	0.676632	-2.441564
H	-4.304775	-0.680371	1.256259
H	-1.227202	0.713735	2.267084
O	-2.025388	-0.775372	-1.037399
H	-2.767112	-0.559859	-0.409090
O	3.454106	-0.305587	-1.906914
H	3.186660	-1.226644	-1.966666
H	-1.842322	-1.713409	-0.944697
H	3.403696	-0.110440	-0.962848
O	-3.804417	-0.047148	0.739876
H	-3.241578	0.449138	1.376095
O	1.314499	1.213648	-2.503595
H	1.592997	2.132115	-2.507823
O	-2.046857	1.223607	2.328530
H	-1.827321	2.090557	1.982032

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	1.390719
B1	F2	1.388219
B1	F3	1.382866
B1	O5	1.527270
O5	H7	1.036325
O5	H6	1.019619
H8	O19	0.986258
H9	O17	0.958113
H10	O21	0.967254
O11	H12	0.995677
O11	H15	0.960219
O13	H16	0.965341
O13	H14	0.960960
O17	H18	0.983800
O19	H20	0.959771
O21	H22	0.959093

Total SCF energy

	Value	Units
Total Energy	-781.68737049	Eh
Nuclear Repulsion	665.92808997	Eh
Electronic Energy	-1447.61546047	Eh
One Electron Energy	-2410.68958874	Eh
Two Electron Energy	963.07412827	Eh
Potential Energy	-1558.70146428	Eh
Kinetic Energy	777.01409379	Eh
Virial Ratio	2.00601440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96639	9.45171	-0.51467
y	4.13504	-3.96127	0.17377
z	-6.89266	6.46974	-0.42292
μ [Debye]			1.74987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68737049	Eh
Dispersion correction	-0.00798479	Eh
Final Single Point Energy	-781.6200346	Eh
Nuclear Repulsion	665.92808997	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF87_orca
B	0.940541	-0.302460	0.542361
F	2.157218	0.363409	0.601239
F	1.095386	-1.590395	0.063233
F	0.309449	-0.304574	1.781642
O	0.047411	0.485034	-0.414052
H	0.522693	0.820103	-1.251583
H	-0.814787	-0.019142	-0.690439
H	2.139405	0.676632	-2.441564
H	-4.304775	-0.680371	1.256259
H	-1.227202	0.713735	2.267084
O	-2.025388	-0.775372	-1.037399
H	-2.767112	-0.559859	-0.409090
O	3.454106	-0.305587	-1.906914
H	3.186660	-1.226644	-1.966666
H	-1.842322	-1.713409	-0.944697
H	3.403696	-0.110440	-0.962848
O	-3.804417	-0.047148	0.739876
H	-3.241578	0.449138	1.376095
O	1.314499	1.213648	-2.503595
H	1.592997	2.132115	-2.507823
O	-2.046857	1.223607	2.328530
H	-1.827321	2.090557	1.982032

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	1.390719
B1	F2	1.388219
B1	F3	1.382866
B1	O5	1.527270
O5	H7	1.036325
O5	H6	1.019619
H8	O19	0.986258
H9	O17	0.958113
H10	O21	0.967254
O11	H12	0.995677
O11	H15	0.960219
O13	H16	0.965341
O13	H14	0.960960
O17	H18	0.983800
O19	H20	0.959771
O21	H22	0.959093

Total SCF energy

	Value	Units
Total Energy	-781.68738905	Eh
Nuclear Repulsion	665.92808997	Eh
Electronic Energy	-1447.61547902	Eh
One Electron Energy	-2410.69064628	Eh
Two Electron Energy	963.07516727	Eh
Potential Energy	-1558.70264787	Eh
Kinetic Energy	777.01525882	Eh
Virial Ratio	2.00601292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96639	9.45171	-0.51468
y	4.13504	-3.96132	0.17372
z	-6.89266	6.46983	-0.42283
μ [Debye]			1.74971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68738905	Eh
Dispersion correction	-0.00798479	Eh
Final Single Point Energy	-781.62005315	Eh
Nuclear Repulsion	665.92808997	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