/6H2O/6Agua-BF3/basicity/gas CONF45

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF45_orca
B	-0.000327	-0.728209	0.287595
F	-1.101359	-1.471231	-0.076780
F	0.053420	0.478460	-0.456739
F	0.003758	-0.443936	1.633546
O	1.258000	-1.483418	-0.076811
H	-1.258671	1.446549	-0.195408
H	1.969204	-1.115166	-0.858244
H	5.880591	-0.001289	-1.456793
H	-1.396203	0.919935	2.846515
H	-4.362194	0.251594	-1.458096
O	2.797519	-0.723599	-1.750268
H	2.418944	-0.074107	-2.351558
O	-2.130128	1.791663	0.118649
H	-2.110531	1.780886	1.157591
H	3.673466	-0.369095	-1.427462
H	-2.860211	1.147252	-0.227912
O	-2.020535	1.614164	2.604357
H	-1.855368	2.370231	3.174968
O	5.083329	0.255148	-0.983830
H	5.331653	0.363295	-0.060799
O	-3.823228	0.124642	-0.672149
H	-3.467027	-0.769878	-0.699013
H	1.172705	-2.443981	-0.070198

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	O5	1.512124
B1	F4	1.375650
B1	F3	1.418792
B1	F2	1.377361
O5	H23	0.964365
O5	H7	1.118954
H6	O13	0.988520
H7	O11	1.278725
H8	O19	0.961811
H9	O17	0.964565
H10	O21	0.961412
O11	H15	0.998579
O11	H12	0.962657
O13	H16	1.033630
O13	H14	1.039183
O17	H18	0.961517
O19	H20	0.961949
O21	H22	0.963207

Total SCF energy

	Value	Units
Total Energy	-782.04747270	Eh
Nuclear Repulsion	656.47271218	Eh
Electronic Energy	-1438.52018487	Eh
One Electron Energy	-2378.62085994	Eh
Two Electron Energy	940.10067507	Eh
Potential Energy	-1559.36849159	Eh
Kinetic Energy	777.32101890	Eh
Virial Ratio	2.00608044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.83053	-2.54201	1.28851
y	5.50984	-4.89296	0.61688
z	-3.27859	2.61562	-0.66297
μ [Debye]			4.00310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0474727	Eh
Dispersion correction	-0.0074603	Eh
Final Single Point Energy	-781.98370624	Eh
Nuclear Repulsion	656.47271218	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF45_orca
B	-0.000197	-0.727870	0.287619
F	-1.100796	-1.471338	-0.077005
F	0.053274	0.478790	-0.456755
F	0.003396	-0.443428	1.633525
O	1.258501	-1.482779	-0.076265
H	-1.259296	1.446587	-0.195400
H	1.969607	-1.114589	-0.857879
H	5.881220	-0.004700	-1.454976
H	-1.396678	0.919397	2.846421
H	-4.362400	0.251760	-1.458374
O	2.797871	-0.723539	-1.750116
H	2.419426	-0.074478	-2.351921
O	-2.130606	1.791706	0.119032
H	-2.110592	1.780830	1.158077
H	3.673745	-0.368819	-1.427335
H	-2.860825	1.147428	-0.227286
O	-2.021099	1.613661	2.604515
H	-1.855715	2.369719	3.175114
O	5.084382	0.254208	-0.984610
H	5.332183	0.365879	-0.063330
O	-3.823679	0.124674	-0.672259
H	-3.467674	-0.769904	-0.699074
H	1.172759	-2.443283	-0.070558

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	O5	1.512157
B1	F4	1.375639
B1	F3	1.418795
B1	F2	1.377321
O5	H23	0.964340
O5	H7	1.118998
H6	O13	0.988512
H7	O11	1.278682
H8	O19	0.960848
H9	O17	0.964584
H10	O21	0.961430
O11	H15	0.998584
O11	H12	0.962637
O13	H16	1.033562
O13	H14	1.039295
O17	H18	0.961540
O19	H20	0.960538
O21	H22	0.963187

Total SCF energy

	Value	Units
Total Energy	-782.04747034	Eh
Nuclear Repulsion	656.46366696	Eh
Electronic Energy	-1438.51113730	Eh
One Electron Energy	-2378.59936883	Eh
Two Electron Energy	940.08823153	Eh
Potential Energy	-1559.37340341	Eh
Kinetic Energy	777.32593307	Eh
Virial Ratio	2.00607408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.82940	-2.54177	1.28763
y	5.50820	-4.89045	0.61776
z	-3.27851	2.61594	-0.66257
μ [Debye]			4.00171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04747034	Eh
Dispersion correction	-0.00746004	Eh
Final Single Point Energy	-781.98371212	Eh
Nuclear Repulsion	656.46366696	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF45_orca
B	0.000011	-0.727020	0.287741
F	-1.099704	-1.471451	-0.077344
F	0.052929	0.479572	-0.456781
F	0.002675	-0.442235	1.633580
O	1.259478	-1.481311	-0.075055
H	-1.260196	1.447121	-0.194569
H	1.970351	-1.113197	-0.857007
H	5.883579	-0.012253	-1.452619
H	-1.397507	0.918289	2.846213
H	-4.363292	0.252085	-1.458655
O	2.798391	-0.723360	-1.749913
H	2.420521	-0.074754	-2.352552
O	-2.131667	1.791739	0.119883
H	-2.112158	1.779923	1.159160
H	3.674900	-0.369496	-1.428021
H	-2.861472	1.147716	-0.227343
O	-2.022208	1.612542	2.604902
H	-1.856311	2.368653	3.175319
O	5.086635	0.252242	-0.986516
H	5.333160	0.371960	-0.066611
O	-3.824846	0.124827	-0.672371
H	-3.469319	-0.769926	-0.699079
H	1.172856	-2.441754	-0.071200

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	O5	1.512228
B1	F4	1.375642
B1	F3	1.418794
B1	F2	1.377257
O5	H23	0.964349
O5	H7	1.119061
H6	O13	0.988485
H7	O11	1.278634
H8	O19	0.960380
H9	O17	0.964609
H10	O21	0.961437
O11	H15	0.998550
O11	H12	0.962626
O13	H16	1.033415
O13	H14	1.039527
O17	H18	0.961562
O19	H20	0.959861
O21	H22	0.963170

Total SCF energy

	Value	Units
Total Energy	-782.04746905	Eh
Nuclear Repulsion	656.42143951	Eh
Electronic Energy	-1438.46890855	Eh
One Electron Energy	-2378.51307997	Eh
Two Electron Energy	940.04417142	Eh
Potential Energy	-1559.37500365	Eh
Kinetic Energy	777.32753460	Eh
Virial Ratio	2.00607200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.82819	-2.54166	1.28653
y	5.50331	-4.88433	0.61898
z	-3.27897	2.61688	-0.66209
μ [Debye]			4.00012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04746905	Eh
Dispersion correction	-0.00745923	Eh
Final Single Point Energy	-781.98371451	Eh
Nuclear Repulsion	656.42143951	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF45_orca
B	0.000011	-0.727020	0.287741
F	-1.099704	-1.471451	-0.077344
F	0.052929	0.479572	-0.456781
F	0.002675	-0.442235	1.633580
O	1.259478	-1.481311	-0.075055
H	-1.260196	1.447121	-0.194569
H	1.970351	-1.113197	-0.857007
H	5.883579	-0.012253	-1.452619
H	-1.397507	0.918289	2.846213
H	-4.363292	0.252085	-1.458655
O	2.798391	-0.723360	-1.749913
H	2.420521	-0.074754	-2.352552
O	-2.131667	1.791739	0.119883
H	-2.112158	1.779923	1.159160
H	3.674900	-0.369496	-1.428021
H	-2.861472	1.147716	-0.227343
O	-2.022208	1.612542	2.604902
H	-1.856311	2.368653	3.175319
O	5.086635	0.252242	-0.986516
H	5.333160	0.371960	-0.066611
O	-3.824846	0.124827	-0.672371
H	-3.469319	-0.769926	-0.699079
H	1.172856	-2.441754	-0.071200

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	O5	1.512228
B1	F4	1.375642
B1	F3	1.418794
B1	F2	1.377257
O5	H23	0.964349
O5	H7	1.119061
H6	O13	0.988485
H7	O11	1.278634
H8	O19	0.960380
H9	O17	0.964609
H10	O21	0.961437
O11	H15	0.998550
O11	H12	0.962626
O13	H16	1.033415
O13	H14	1.039527
O17	H18	0.961562
O19	H20	0.959861
O21	H22	0.963170

Total SCF energy

	Value	Units
Total Energy	-782.04747573	Eh
Nuclear Repulsion	656.42143951	Eh
Electronic Energy	-1438.46891524	Eh
One Electron Energy	-2378.51351006	Eh
Two Electron Energy	940.04459483	Eh
Potential Energy	-1559.37542890	Eh
Kinetic Energy	777.32795317	Eh
Virial Ratio	2.00607147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.82819	-2.54163	1.28657
y	5.50331	-4.88434	0.61897
z	-3.27897	2.61691	-0.66206
μ [Debye]			4.00016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04747573	Eh
Dispersion correction	-0.00745923	Eh
Final Single Point Energy	-781.98372119	Eh
Nuclear Repulsion	656.42143951	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498436
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 )

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