/6H2O/6Agua-BF3/basicity/gas CONF6

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF6_orca
B	0.049343	-0.548771	-0.262410
F	-1.090261	-1.230160	0.096342
F	-0.309654	0.641559	-0.953420
F	0.839417	-0.207759	0.820588
O	0.867830	-1.410632	-1.172287
H	-1.566234	1.413077	-0.246722
H	1.839894	-1.007644	-1.646278
H	5.015972	-0.220330	0.312568
H	-1.067188	2.072511	3.226986
H	-3.827098	-0.964056	0.190233
O	2.921147	-0.580924	-2.050753
H	2.845423	0.162216	-2.658577
O	-2.292404	1.661089	0.382585
H	-1.910266	1.576302	1.335526
H	3.480669	-0.293449	-1.264101
H	-3.061693	0.985992	0.257914
O	-1.313074	1.324469	2.674980
H	-0.557218	0.727407	2.645383
O	4.169774	0.162348	0.065985
H	3.596314	0.094087	0.834790
O	-4.091754	-0.052205	0.035853
H	-5.002036	0.046859	0.328226
H	0.379142	-2.038590	-1.713336

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	1.422413
B1	O5	1.496864
B1	F4	1.383254
B1	F2	1.375388
O5	H7	1.154112
O5	H23	0.962227
H6	O13	0.992401
H7	O11	1.230771
H8	O19	0.960883
H9	O17	0.961633
H10	O21	0.961950
O11	H15	1.007238
O11	H12	0.963037
O13	H16	1.031070
O13	H14	1.030201
O17	H18	0.963679
O19	H20	0.961549
O21	H22	0.961202

Total SCF energy

	Value	Units
Total Energy	-782.04650816	Eh
Nuclear Repulsion	671.49410064	Eh
Electronic Energy	-1453.54060881	Eh
One Electron Energy	-2408.41199783	Eh
Two Electron Energy	954.87138902	Eh
Potential Energy	-1559.38599374	Eh
Kinetic Energy	777.33948558	Eh
Virial Ratio	2.00605530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.92640	-0.93601	-0.00961
y	3.60613	-3.32716	0.27898
z	1.87982	-1.13583	0.74399
μ [Debye]			2.01981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04650816	Eh
Dispersion correction	-0.00778441	Eh
Final Single Point Energy	-781.983464	Eh
Nuclear Repulsion	671.49410064	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF6_orca
B	0.049078	-0.549768	-0.263354
F	-1.090171	-1.231845	0.095529
F	-0.311073	0.641263	-0.953269
F	0.839449	-0.208983	0.819658
O	0.867903	-1.411012	-1.173860
H	-1.567226	1.413458	-0.247102
H	1.841025	-1.010242	-1.647718
H	5.016463	-0.219550	0.313861
H	-1.067166	2.072648	3.227202
H	-3.826612	-0.963716	0.191126
O	2.921600	-0.579903	-2.050443
H	2.845686	0.163699	-2.658339
O	-2.293202	1.662067	0.382229
H	-1.910302	1.577912	1.334862
H	3.480832	-0.293028	-1.263163
H	-3.062348	0.986666	0.258781
O	-1.312514	1.325034	2.674120
H	-0.556149	0.728393	2.643841
O	4.169691	0.162566	0.067668
H	3.596393	0.093005	0.836579
O	-4.092053	-0.052031	0.036925
H	-5.002101	0.046404	0.330493
H	0.378845	-2.039645	-1.715558

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	1.422760
B1	O5	1.497076
B1	F4	1.383378
B1	F2	1.375469
O5	H7	1.154177
O5	H23	0.963221
H6	O13	0.992424
H7	O11	1.230862
H8	O19	0.961065
H9	O17	0.961781
H10	O21	0.961980
O11	H15	1.007396
O11	H12	0.963454
O13	H16	1.031015
O13	H14	1.030148
O17	H18	0.963839
O19	H20	0.961631
O21	H22	0.961280

Total SCF energy

	Value	Units
Total Energy	-782.04648433	Eh
Nuclear Repulsion	671.39886319	Eh
Electronic Energy	-1453.44534752	Eh
One Electron Energy	-2408.22807158	Eh
Two Electron Energy	954.78272405	Eh
Potential Energy	-1559.37926828	Eh
Kinetic Energy	777.33278395	Eh
Virial Ratio	2.00606394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.93071	-0.93816	-0.00745
y	3.61284	-3.33466	0.27819
z	1.88580	-1.14111	0.74469
μ [Debye]			2.02071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04648433	Eh
Dispersion correction	-0.00778223	Eh
Final Single Point Energy	-781.9834683	Eh
Nuclear Repulsion	671.39886319	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF6_orca
B	0.049078	-0.549768	-0.263354
F	-1.090171	-1.231845	0.095529
F	-0.311073	0.641263	-0.953269
F	0.839449	-0.208983	0.819658
O	0.867903	-1.411012	-1.173860
H	-1.567226	1.413458	-0.247102
H	1.841025	-1.010242	-1.647718
H	5.016463	-0.219550	0.313861
H	-1.067166	2.072648	3.227202
H	-3.826612	-0.963716	0.191126
O	2.921600	-0.579903	-2.050443
H	2.845686	0.163699	-2.658339
O	-2.293202	1.662067	0.382229
H	-1.910302	1.577912	1.334862
H	3.480832	-0.293028	-1.263163
H	-3.062348	0.986666	0.258781
O	-1.312514	1.325034	2.674120
H	-0.556149	0.728393	2.643841
O	4.169691	0.162566	0.067668
H	3.596393	0.093005	0.836579
O	-4.092053	-0.052031	0.036925
H	-5.002101	0.046404	0.330493
H	0.378845	-2.039645	-1.715558

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	1.422760
B1	O5	1.497076
B1	F4	1.383378
B1	F2	1.375469
O5	H7	1.154177
O5	H23	0.963221
H6	O13	0.992424
H7	O11	1.230862
H8	O19	0.961065
H9	O17	0.961781
H10	O21	0.961980
O11	H15	1.007396
O11	H12	0.963454
O13	H16	1.031015
O13	H14	1.030148
O17	H18	0.963839
O19	H20	0.961631
O21	H22	0.961280

Total SCF energy

	Value	Units
Total Energy	-782.04649127	Eh
Nuclear Repulsion	671.39886319	Eh
Electronic Energy	-1453.44535446	Eh
One Electron Energy	-2408.22854664	Eh
Two Electron Energy	954.78319218	Eh
Potential Energy	-1559.37972036	Eh
Kinetic Energy	777.33322910	Eh
Virial Ratio	2.00606337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.93071	-0.93817	-0.00746
y	3.61284	-3.33465	0.27820
z	1.88580	-1.14110	0.74470
μ [Debye]			2.02073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04649127	Eh
Dispersion correction	-0.00778223	Eh
Final Single Point Energy	-781.98347523	Eh
Nuclear Repulsion	671.39886319	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498444
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 )

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