GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF19_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495525
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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 0

Bond distances

Atom1 Atom2 Distance
H1 O8 1.018001
O2 H6 0.959922
O2 H3 0.987962
O4 H5 0.959079
O4 H7 0.967874
O8 B16 1.531964
O8 H9 1.018887
O10 H11 0.987490
O10 H12 0.959514
O13 H15 0.966395
O13 H14 0.959296
B16 F19 1.387826
B16 F18 1.374955
B16 F17 1.389803

Total SCF energy

Value Units
Total Energy -705.40231249 Eh
Nuclear Repulsion 553.90251107 Eh
Electronic Energy -1259.30482355 Eh
One Electron Energy -2082.06934014 Eh
Two Electron Energy 822.76451659 Eh
Potential Energy -1406.60562413 Eh
Kinetic Energy 701.20331164 Eh
Virial Ratio 2.00598828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.46897 0.52780 0.05883
y 9.94118 -9.05424 0.88694
z 2.65613 -2.28801 0.36813
μ [Debye] 2.44548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.40231249 Eh
Dispersion correction -0.00659923 Eh
Final Single Point Energy -705.34144858 Eh
Nuclear Repulsion 553.90251107 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 O8 1.018267
O2 H6 0.960637
O2 H3 0.988230
O4 H5 0.959556
O4 H7 0.967109
O8 B16 1.531942
O8 H9 1.019252
O10 H11 0.987431
O10 H12 0.959498
O13 H15 0.966567
O13 H14 0.959531
B16 F19 1.388228
B16 F18 1.375353
B16 F17 1.389974

Total SCF energy

Value Units
Total Energy -705.40230453 Eh
Nuclear Repulsion 553.85269597 Eh
Electronic Energy -1259.25500051 Eh
One Electron Energy -2081.96932088 Eh
Two Electron Energy 822.71432038 Eh
Potential Energy -1406.59928240 Eh
Kinetic Energy 701.19697787 Eh
Virial Ratio 2.00599735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.44164 0.50876 0.06712
y 9.94814 -9.05980 0.88834
z 2.65327 -2.28585 0.36742
μ [Debye] 2.44944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.40230453 Eh
Dispersion correction -0.00659952 Eh
Final Single Point Energy -705.34145349 Eh
Nuclear Repulsion 553.85269597 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 O8 1.018267
O2 H6 0.960637
O2 H3 0.988230
O4 H5 0.959556
O4 H7 0.967109
O8 B16 1.531942
O8 H9 1.019252
O10 H11 0.987431
O10 H12 0.959498
O13 H15 0.966567
O13 H14 0.959531
B16 F19 1.388228
B16 F18 1.375353
B16 F17 1.389974

Total SCF energy

Value Units
Total Energy -705.40232014 Eh
Nuclear Repulsion 553.85269597 Eh
Electronic Energy -1259.25501611 Eh
One Electron Energy -2081.97015291 Eh
Two Electron Energy 822.71513680 Eh
Potential Energy -1406.60030155 Eh
Kinetic Energy 701.19798142 Eh
Virial Ratio 2.00599594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.44164 0.50877 0.06713
y 9.94814 -9.05984 0.88830
z 2.65327 -2.28595 0.36732
μ [Debye] 2.44926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.40232014 Eh
Dispersion correction -0.00659952 Eh
Final Single Point Energy -705.3414691 Eh
Nuclear Repulsion 553.85269597 Eh

Report data Creative Commons License
This HTML file Creative Commons License