/6H2O/6Agua-BF3/basicity/gas CONF83

Title:	/6H2O/6Agua-BF3/basicity/gas CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498505
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 CONF83_orca
B	0.530505	0.064605	-0.123672
F	0.410859	-1.231740	-0.571653
F	-0.303092	0.920151	-0.884098
F	0.228852	0.153077	1.225413
O	1.936916	0.569721	-0.302594
H	-1.902191	1.021791	-0.678031
H	2.812323	-0.121377	-0.015283
H	3.278258	-3.799427	-0.949672
H	-4.638296	3.428864	-1.042006
H	-1.587607	-0.028948	2.063419
O	3.726791	-0.909197	0.255683
H	4.039064	-0.854362	1.165152
O	-2.828614	1.003050	-0.326758
H	-3.254646	1.929166	-0.348988
H	3.452892	-1.859740	0.057722
H	-2.787401	0.590589	0.632250
O	-3.889149	3.294129	-0.454697
H	-4.006968	3.877644	0.299792
O	2.854110	-3.258957	-0.278080
H	1.923206	-3.197647	-0.513363
O	-2.546091	0.034794	1.939512
H	-2.915441	-0.834552	2.123258
H	2.099046	1.041429	-1.127536

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	F4	1.385226
B1	O5	1.505041
B1	F2	1.376776
B1	F3	1.416012
O5	H23	0.964014
O5	H7	1.151738
H6	O13	0.990961
H7	O11	1.237067
H8	O19	0.960752
H9	O17	0.961409
H10	O21	0.968560
O11	H12	0.963149
O11	H15	1.008832
O13	H14	1.019651
O13	H16	1.044758
O17	H18	0.961054
O19	H20	0.962133
O21	H22	0.962260

Total SCF energy

	Value	Units
Total Energy	-782.05039769	Eh
Nuclear Repulsion	653.93765824	Eh
Electronic Energy	-1435.98805593	Eh
One Electron Energy	-2373.57528246	Eh
Two Electron Energy	937.58722654	Eh
Potential Energy	-1559.37840210	Eh
Kinetic Energy	777.32800441	Eh
Virial Ratio	2.00607516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.83182	2.55286	-1.27897
y	0.70298	-0.22082	0.48216
z	1.42316	-1.43068	-0.00752
μ [Debye]			3.47426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05039769	Eh
Dispersion correction	-0.00745114	Eh
Final Single Point Energy	-781.98510528	Eh
Nuclear Repulsion	653.93765824	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF83_orca
B	0.530250	0.065428	-0.124616
F	0.410651	-1.230093	-0.574562
F	-0.303596	0.921999	-0.883632
F	0.228496	0.151863	1.224656
O	1.936564	0.571049	-0.302578
H	-1.901772	1.022046	-0.677594
H	2.811644	-0.120780	-0.015455
H	3.278379	-3.804028	-0.946674
H	-4.638617	3.428230	-1.041564
H	-1.587278	-0.029501	2.063046
O	3.726368	-0.908301	0.255290
H	4.037658	-0.854014	1.165109
O	-2.828297	1.003286	-0.326343
H	-3.253920	1.929663	-0.348046
H	3.453336	-1.858795	0.056802
H	-2.787328	0.589835	0.632203
O	-3.889088	3.294246	-0.454464
H	-4.006561	3.878603	0.299545
O	2.854757	-3.259363	-0.277757
H	1.923172	-3.199501	-0.512296
O	-2.545856	0.034011	1.939653
H	-2.914703	-0.835744	2.122587
H	2.099070	1.042924	-1.127540

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	F4	1.385302
B1	O5	1.505006
B1	F2	1.376637
B1	F3	1.416022
O5	H23	0.964177
O5	H7	1.151882
H6	O13	0.991049
H7	O11	1.237017
H8	O19	0.961023
H9	O17	0.961474
H10	O21	0.968572
O11	H12	0.963130
O11	H15	1.008654
O13	H14	1.019706
O13	H16	1.044716
O17	H18	0.961146
O19	H20	0.962519
O21	H22	0.962282

Total SCF energy

	Value	Units
Total Energy	-782.05040574	Eh
Nuclear Repulsion	653.92531109	Eh
Electronic Energy	-1435.97571683	Eh
One Electron Energy	-2373.55316207	Eh
Two Electron Energy	937.57744524	Eh
Potential Energy	-1559.37692257	Eh
Kinetic Energy	777.32651683	Eh
Virial Ratio	2.00607710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82913	2.55267	-1.27646
y	0.69259	-0.21637	0.47622
z	1.43281	-1.43750	-0.00469
μ [Debye]			3.46297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05040574	Eh
Dispersion correction	-0.00745039	Eh
Final Single Point Energy	-781.9851136	Eh
Nuclear Repulsion	653.92531109	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF83_orca
B	0.529788	0.067147	-0.127204
F	0.410504	-1.226078	-0.582903
F	-0.305028	0.926719	-0.881852
F	0.228585	0.147722	1.222769
O	1.935651	0.574500	-0.303225
H	-1.900554	1.024760	-0.675086
H	2.810630	-0.118618	-0.017705
H	3.279517	-3.814412	-0.937214
H	-4.639144	3.427267	-1.040409
H	-1.586077	-0.032217	2.062081
O	3.724558	-0.906503	0.254199
H	4.033487	-0.852552	1.164889
O	-2.827652	1.003972	-0.324715
H	-3.254767	1.929713	-0.346634
H	3.453284	-1.856923	0.055478
H	-2.786883	0.590572	0.633648
O	-3.888427	3.294769	-0.454442
H	-4.004603	3.880793	0.298541
O	2.855487	-3.261205	-0.275327
H	1.923930	-3.204100	-0.511181
O	-2.544858	0.030872	1.939906
H	-2.912595	-0.839930	2.120159
H	2.098501	1.046778	-1.128013

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	F4	1.385512
B1	O5	1.504939
B1	F2	1.376343
B1	F3	1.416077
O5	H23	0.964283
O5	H7	1.152182
H6	O13	0.991314
H7	O11	1.236915
H8	O19	0.961215
H9	O17	0.961504
H10	O21	0.968591
O11	H12	0.963174
O11	H15	1.008156
O13	H14	1.019757
O13	H16	1.044520
O17	H18	0.961199
O19	H20	0.962646
O21	H22	0.962298

Total SCF energy

	Value	Units
Total Energy	-782.05039813	Eh
Nuclear Repulsion	653.90764618	Eh
Electronic Energy	-1435.95804431	Eh
One Electron Energy	-2373.52048867	Eh
Two Electron Energy	937.56244436	Eh
Potential Energy	-1559.37616365	Eh
Kinetic Energy	777.32576552	Eh
Virial Ratio	2.00607806

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82454	2.55348	-1.27106
y	0.67372	-0.20603	0.46769
z	1.45739	-1.45639	0.00100
μ [Debye]			3.44253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05039813	Eh
Dispersion correction	-0.00744875	Eh
Final Single Point Energy	-781.9851186	Eh
Nuclear Repulsion	653.90764618	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF83_orca
B	0.529568	0.067926	-0.128949
F	0.410587	-1.223639	-0.589088
F	-0.305926	0.929895	-0.880167
F	0.229084	0.144101	1.221506
O	1.935108	0.576451	-0.303897
H	-1.900096	1.024812	-0.674261
H	2.809246	-0.117709	-0.018406
H	3.281185	-3.818786	-0.930342
H	-4.639530	3.426949	-1.039576
H	-1.585415	-0.034390	2.061211
O	3.723304	-0.905566	0.252822
H	4.031902	-0.851028	1.163613
O	-2.827402	1.004948	-0.323972
H	-3.252850	1.931424	-0.344647
H	3.452518	-1.856080	0.055169
H	-2.787274	0.589171	0.633259
O	-3.888580	3.295379	-0.453747
H	-4.004238	3.882719	0.298204
O	2.855394	-3.262686	-0.272377
H	1.924737	-3.206994	-0.511053
O	-2.544251	0.029278	1.939798
H	-2.912018	-0.841642	2.119335
H	2.098289	1.048507	-1.128679

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	F4	1.385576
B1	O5	1.504908
B1	F2	1.376236
B1	F3	1.416111
O5	H23	0.964225
O5	H7	1.152163
H6	O13	0.991460
H7	O11	1.236845
H8	O19	0.960970
H9	O17	0.961474
H10	O21	0.968587
O11	H12	0.963196
O11	H15	1.007903
O13	H14	1.019702
O13	H16	1.044400
O17	H18	0.961132
O19	H20	0.962388
O21	H22	0.962283

Total SCF energy

	Value	Units
Total Energy	-782.05039101	Eh
Nuclear Repulsion	653.90315935	Eh
Electronic Energy	-1435.95355035	Eh
One Electron Energy	-2373.50955833	Eh
Two Electron Energy	937.55600797	Eh
Potential Energy	-1559.37751761	Eh
Kinetic Energy	777.32712661	Eh
Virial Ratio	2.00607629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82120	2.55524	-1.26596
y	0.66419	-0.20152	0.46267
z	1.47334	-1.46955	0.00379
μ [Debye]			3.42599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05039101	Eh
Dispersion correction	-0.00744801	Eh
Final Single Point Energy	-781.98512139	Eh
Nuclear Repulsion	653.90315935	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF83_orca
B	0.529568	0.067926	-0.128949
F	0.410587	-1.223639	-0.589088
F	-0.305926	0.929895	-0.880167
F	0.229084	0.144101	1.221506
O	1.935108	0.576451	-0.303897
H	-1.900096	1.024812	-0.674261
H	2.809246	-0.117709	-0.018406
H	3.281185	-3.818786	-0.930342
H	-4.639530	3.426949	-1.039576
H	-1.585415	-0.034390	2.061211
O	3.723304	-0.905566	0.252822
H	4.031902	-0.851028	1.163613
O	-2.827402	1.004948	-0.323972
H	-3.252850	1.931424	-0.344647
H	3.452518	-1.856080	0.055169
H	-2.787274	0.589171	0.633259
O	-3.888580	3.295379	-0.453747
H	-4.004238	3.882719	0.298204
O	2.855394	-3.262686	-0.272377
H	1.924737	-3.206994	-0.511053
O	-2.544251	0.029278	1.939798
H	-2.912018	-0.841642	2.119335
H	2.098289	1.048507	-1.128679

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	F4	1.385576
B1	O5	1.504908
B1	F2	1.376236
B1	F3	1.416111
O5	H23	0.964225
O5	H7	1.152163
H6	O13	0.991460
H7	O11	1.236845
H8	O19	0.960970
H9	O17	0.961474
H10	O21	0.968587
O11	H12	0.963196
O11	H15	1.007903
O13	H14	1.019702
O13	H16	1.044400
O17	H18	0.961132
O19	H20	0.962388
O21	H22	0.962283

Total SCF energy

	Value	Units
Total Energy	-782.05039108	Eh
Nuclear Repulsion	653.90315935	Eh
Electronic Energy	-1435.95355042	Eh
One Electron Energy	-2373.50958121	Eh
Two Electron Energy	937.55603079	Eh
Potential Energy	-1559.37752985	Eh
Kinetic Energy	777.32713877	Eh
Virial Ratio	2.00607627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82120	2.55523	-1.26597
y	0.66419	-0.20148	0.46271
z	1.47334	-1.46953	0.00381
μ [Debye]			3.42606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.05039108	Eh
Dispersion correction	-0.00744801	Eh
Final Single Point Energy	-781.98512146	Eh
Nuclear Repulsion	653.90315935	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