GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF108_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498375
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 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F3 1.424060
B1 O5 1.502115
B1 F4 1.381215
B1 F2 1.368126
O5 H7 1.129829
O5 H23 0.962621
H6 O13 0.995906
H7 O11 1.258392
H8 O19 0.960600
H9 O17 0.961562
H10 O21 0.963717
O11 H12 0.963281
O11 H15 0.999243
O13 H14 1.018960
O13 H16 1.037248
O17 H18 0.961425
O19 H20 0.960228
O21 H22 0.965359

Total SCF energy

Value Units
Total Energy -782.04477946 Eh
Nuclear Repulsion 647.07148512 Eh
Electronic Energy -1429.11626458 Eh
One Electron Energy -2360.22814079 Eh
Two Electron Energy 931.11187621 Eh
Potential Energy -1559.38585082 Eh
Kinetic Energy 777.34107137 Eh
Virial Ratio 2.00605102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.59331 -1.46823 0.12508
y 2.85967 -2.34579 0.51388
z 5.44693 -4.47252 0.97441
μ [Debye] 2.81806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04477946 Eh
Dispersion correction -0.00729492 Eh
Final Single Point Energy -781.98234196 Eh
Nuclear Repulsion 647.07148512 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F3 1.424334
B1 O5 1.502258
B1 F4 1.381240
B1 F2 1.368245
O5 H7 1.129911
O5 H23 0.962631
H6 O13 0.995990
H7 O11 1.258189
H8 O19 0.960701
H9 O17 0.961848
H10 O21 0.963764
O11 H12 0.963317
O11 H15 0.999248
O13 H14 1.019000
O13 H16 1.037248
O17 H18 0.961494
O19 H20 0.960307
O21 H22 0.965451

Total SCF energy

Value Units
Total Energy -782.04474970 Eh
Nuclear Repulsion 646.97289548 Eh
Electronic Energy -1429.01764518 Eh
One Electron Energy -2360.03435796 Eh
Two Electron Energy 931.01671278 Eh
Potential Energy -1559.38318426 Eh
Kinetic Energy 777.33843455 Eh
Virial Ratio 2.00605440

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.58811 -1.46285 0.12526
y 2.87575 -2.35825 0.51750
z 5.44631 -4.47014 0.97617
μ [Debye] 2.82633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.0447497 Eh
Dispersion correction -0.00729296 Eh
Final Single Point Energy -781.98234367 Eh
Nuclear Repulsion 646.97289548 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
B1 F3 1.424334
B1 O5 1.502258
B1 F4 1.381240
B1 F2 1.368245
O5 H7 1.129911
O5 H23 0.962631
H6 O13 0.995990
H7 O11 1.258189
H8 O19 0.960701
H9 O17 0.961848
H10 O21 0.963764
O11 H12 0.963317
O11 H15 0.999248
O13 H14 1.019000
O13 H16 1.037248
O17 H18 0.961494
O19 H20 0.960307
O21 H22 0.965451

Total SCF energy

Value Units
Total Energy -782.04474442 Eh
Nuclear Repulsion 646.97289548 Eh
Electronic Energy -1429.01763990 Eh
One Electron Energy -2360.03396616 Eh
Two Electron Energy 931.01632626 Eh
Potential Energy -1559.38283600 Eh
Kinetic Energy 777.33809158 Eh
Virial Ratio 2.00605483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.58811 -1.46286 0.12525
y 2.87575 -2.35824 0.51751
z 5.44631 -4.47015 0.97616
μ [Debye] 2.82631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.04474442 Eh
Dispersion correction -0.00729296 Eh
Final Single Point Energy -781.98233839 Eh
Nuclear Repulsion 646.97289548 Eh

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