/6H2O/6Agua-BF3/basicity/gas CONF107

Title:	/6H2O/6Agua-BF3/basicity/gas CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498373
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/gas CONF107_orca
B	0.366463	-0.237238	-0.402372
F	-0.586378	-1.109852	0.099821
F	-0.268131	0.988501	-0.748360
F	1.391310	-0.000594	0.475122
O	0.963964	-0.811717	-1.653287
H	-1.679281	1.382845	-0.259953
H	2.068375	-1.161788	-1.659365
H	3.282070	-1.339346	1.422009
H	-2.181960	4.299721	1.603687
H	-2.533902	-1.183825	1.208928
O	3.239854	-1.529653	-1.635229
H	3.839496	-0.884898	-2.025531
O	-2.597880	1.540613	0.100365
H	-2.676632	2.419055	0.604570
H	3.531253	-1.709253	-0.689054
H	-2.890858	0.724276	0.664143
O	-2.907377	3.706999	1.387561
H	-3.651900	4.258619	1.129127
O	3.778640	-1.925302	0.844475
H	4.611023	-2.129098	1.276833
O	-3.221536	-0.526153	1.365494
H	-3.427531	-0.541660	2.304314
H	0.380700	-1.370947	-2.178219

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.422973
B1	O5	1.500607
B1	F4	1.369784
B1	F2	1.386203
O5	H7	1.158581
O5	H23	0.963581
H6	O13	0.999272
H7	O11	1.228117
H8	O19	0.960974
H9	O17	0.961384
H10	O21	0.964306
O11	H15	1.006189
O11	H12	0.963128
O13	H14	1.015916
O13	H16	1.034451
O17	H18	0.961971
O19	H20	0.959858
O21	H22	0.961279

Total SCF energy

	Value	Units
Total Energy	-782.04722605	Eh
Nuclear Repulsion	650.07552828	Eh
Electronic Energy	-1432.12275433	Eh
One Electron Energy	-2366.16691141	Eh
Two Electron Energy	934.04415708	Eh
Potential Energy	-1559.38647478	Eh
Kinetic Energy	777.33924873	Eh
Virial Ratio	2.00605653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07745	1.97498	-0.10247
y	2.63567	-1.21870	1.41696
z	3.54667	-2.32364	1.22304
μ [Debye]			4.76484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04722605	Eh
Dispersion correction	-0.00731552	Eh
Final Single Point Energy	-781.9827956	Eh
Nuclear Repulsion	650.07552828	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF107_orca
B	0.366816	-0.236981	-0.402171
F	-0.586194	-1.109347	0.100050
F	-0.267511	0.988911	-0.747985
F	1.391980	-0.000658	0.475017
O	0.963918	-0.811378	-1.653377
H	-1.678678	1.383063	-0.259488
H	2.068012	-1.162058	-1.659423
H	3.283390	-1.338879	1.422727
H	-2.182885	4.300075	1.603926
H	-2.534685	-1.184957	1.209698
O	3.239717	-1.529546	-1.635300
H	3.839502	-0.884946	-2.025534
O	-2.597531	1.540481	0.100213
H	-2.676973	2.419184	0.603900
H	3.531070	-1.709451	-0.689193
H	-2.890340	0.724229	0.664202
O	-2.907752	3.706877	1.387228
H	-3.652501	4.258038	1.128488
O	3.778486	-1.925283	0.844441
H	4.610735	-2.130766	1.275982
O	-3.221202	-0.525992	1.365690
H	-3.428032	-0.541061	2.304338
H	0.380443	-1.370244	-2.178337

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.422944
B1	O5	1.500660
B1	F4	1.369770
B1	F2	1.386173
O5	H7	1.158463
O5	H23	0.963513
H6	O13	0.999228
H7	O11	1.228219
H8	O19	0.960939
H9	O17	0.961392
H10	O21	0.964300
O11	H15	1.006166
O11	H12	0.963086
O13	H14	1.015938
O13	H16	1.034451
O17	H18	0.961965
O19	H20	0.959734
O21	H22	0.961283

Total SCF energy

	Value	Units
Total Energy	-782.04722686	Eh
Nuclear Repulsion	650.08670321	Eh
Electronic Energy	-1432.13393007	Eh
One Electron Energy	-2366.19220836	Eh
Two Electron Energy	934.05827828	Eh
Potential Energy	-1559.38729432	Eh
Kinetic Energy	777.34006746	Eh
Virial Ratio	2.00605547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08224	1.97695	-0.10528
y	2.63215	-1.21719	1.41496
z	3.54568	-2.32196	1.22371
μ [Debye]			4.76251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04722686	Eh
Dispersion correction	-0.00731532	Eh
Final Single Point Energy	-781.9828011	Eh
Nuclear Repulsion	650.08670321	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF107_orca
B	0.367020	-0.236615	-0.402033
F	-0.585772	-1.109097	0.100328
F	-0.267537	0.989153	-0.747828
F	1.392288	-0.000063	0.474947
O	0.963999	-0.811013	-1.653338
H	-1.678966	1.382912	-0.259645
H	2.068081	-1.161386	-1.659471
H	3.282924	-1.340156	1.422799
H	-2.183217	4.300390	1.603553
H	-2.534486	-1.184710	1.209929
O	3.239626	-1.529725	-1.635340
H	3.839731	-0.885570	-2.025786
O	-2.597667	1.540454	0.100405
H	-2.676640	2.418843	0.604694
H	3.530990	-1.709526	-0.689236
H	-2.890696	0.723950	0.663927
O	-2.907985	3.706975	1.387125
H	-3.652780	4.257898	1.128009
O	3.778630	-1.925914	0.844385
H	4.611144	-2.130473	1.275811
O	-3.221461	-0.526191	1.365687
H	-3.427989	-0.540862	2.304405
H	0.380549	-1.369964	-2.178229

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.422935
B1	O5	1.500694
B1	F4	1.369754
B1	F2	1.386147
O5	H7	1.158359
O5	H23	0.963510
H6	O13	0.999233
H7	O11	1.228321
H8	O19	0.960937
H9	O17	0.961390
H10	O21	0.964283
O11	H15	1.006148
O11	H12	0.963073
O13	H14	1.015929
O13	H16	1.034457
O17	H18	0.961965
O19	H20	0.959715
O21	H22	0.961281

Total SCF energy

	Value	Units
Total Energy	-782.04721174	Eh
Nuclear Repulsion	650.07378539	Eh
Electronic Energy	-1432.12099713	Eh
One Electron Energy	-2366.16482390	Eh
Two Electron Energy	934.04382677	Eh
Potential Energy	-1559.38721079	Eh
Kinetic Energy	777.33999905	Eh
Virial Ratio	2.00605554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08380	1.97830	-0.10550
y	2.62931	-1.21437	1.41494
z	3.54433	-2.32122	1.22311
μ [Debye]			4.76150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04721174	Eh
Dispersion correction	-0.00731517	Eh
Final Single Point Energy	-781.98278996	Eh
Nuclear Repulsion	650.07378539	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF107_orca
B	0.367287	-0.236176	-0.401972
F	-0.585479	-1.108646	0.100412
F	-0.267274	0.989618	-0.747672
F	1.392622	0.000301	0.474921
O	0.964142	-0.810676	-1.653344
H	-1.678910	1.382887	-0.259604
H	2.068043	-1.161224	-1.659483
H	3.283530	-1.340150	1.422593
H	-2.183669	4.300237	1.603267
H	-2.534887	-1.184719	1.210102
O	3.239647	-1.529867	-1.635430
H	3.839769	-0.885633	-2.025741
O	-2.597652	1.540194	0.100490
H	-2.676949	2.418879	0.604214
H	3.530974	-1.709763	-0.689355
H	-2.890142	0.723904	0.664589
O	-2.908485	3.706926	1.386715
H	-3.653257	4.257962	1.127778
O	3.778742	-1.926477	0.844313
H	4.611138	-2.131623	1.275799
O	-3.221790	-0.526171	1.366015
H	-3.428181	-0.540941	2.304755
H	0.380571	-1.369528	-2.178256

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.422936
B1	O5	1.500739
B1	F4	1.369735
B1	F2	1.386130
O5	H7	1.158240
O5	H23	0.963537
H6	O13	0.999250
H7	O11	1.228467
H8	O19	0.960949
H9	O17	0.961390
H10	O21	0.964277
O11	H15	1.006127
O11	H12	0.963082
O13	H14	1.015930
O13	H16	1.034450
O17	H18	0.961964
O19	H20	0.959765
O21	H22	0.961274

Total SCF energy

	Value	Units
Total Energy	-782.04720714	Eh
Nuclear Repulsion	650.05935350	Eh
Electronic Energy	-1432.10656063	Eh
One Electron Energy	-2366.13593184	Eh
Two Electron Energy	934.02937121	Eh
Potential Energy	-1559.38701609	Eh
Kinetic Energy	777.33980896	Eh
Virial Ratio	2.00605578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08593	1.97984	-0.10608
y	2.62592	-1.21118	1.41474
z	3.54389	-2.32061	1.22327
μ [Debye]			4.76147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04720714	Eh
Dispersion correction	-0.00731489	Eh
Final Single Point Energy	-781.98279	Eh
Nuclear Repulsion	650.0593535	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF107_orca
B	0.367287	-0.236176	-0.401972
F	-0.585479	-1.108646	0.100412
F	-0.267274	0.989618	-0.747672
F	1.392622	0.000301	0.474921
O	0.964142	-0.810676	-1.653344
H	-1.678910	1.382887	-0.259604
H	2.068043	-1.161224	-1.659483
H	3.283530	-1.340150	1.422593
H	-2.183669	4.300237	1.603267
H	-2.534887	-1.184719	1.210102
O	3.239647	-1.529867	-1.635430
H	3.839769	-0.885633	-2.025741
O	-2.597652	1.540194	0.100490
H	-2.676949	2.418879	0.604214
H	3.530974	-1.709763	-0.689355
H	-2.890142	0.723904	0.664589
O	-2.908485	3.706926	1.386715
H	-3.653257	4.257962	1.127778
O	3.778742	-1.926477	0.844313
H	4.611138	-2.131623	1.275799
O	-3.221790	-0.526171	1.366015
H	-3.428181	-0.540941	2.304755
H	0.380571	-1.369528	-2.178256

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.422936
B1	O5	1.500739
B1	F4	1.369735
B1	F2	1.386130
O5	H7	1.158240
O5	H23	0.963537
H6	O13	0.999250
H7	O11	1.228467
H8	O19	0.960949
H9	O17	0.961390
H10	O21	0.964277
O11	H15	1.006127
O11	H12	0.963082
O13	H14	1.015930
O13	H16	1.034450
O17	H18	0.961964
O19	H20	0.959765
O21	H22	0.961274

Total SCF energy

	Value	Units
Total Energy	-782.04721264	Eh
Nuclear Repulsion	650.05935350	Eh
Electronic Energy	-1432.10656614	Eh
One Electron Energy	-2366.13598920	Eh
Two Electron Energy	934.02942306	Eh
Potential Energy	-1559.38715671	Eh
Kinetic Energy	777.33994407	Eh
Virial Ratio	2.00605561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08593	1.97970	-0.10623
y	2.62592	-1.21115	1.41477
z	3.54389	-2.32059	1.22329
μ [Debye]			4.76158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04721264	Eh
Dispersion correction	-0.00731489	Eh
Final Single Point Energy	-781.9827955	Eh
Nuclear Repulsion	650.0593535	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