GENERAL INFO

Title: fosamine_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379366
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C3H8NO4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
P1 O3 1.474296
P1 O4 1.613415
P1 C9 1.856960
P1 O2 1.583242
O2 C7 1.437534
O4 H16 0.962725
O5 C9 1.209872
N6 C9 1.343116
N6 H15 1.006583
N6 H17 1.006145
C7 H10 1.090075
C7 H11 1.090064
C7 C8 1.510709
C8 H12 1.090451
C8 H14 1.088891
C8 H13 1.089617

Total SCF energy

Value Units
Total Energy -816.32819454 Eh
Nuclear Repulsion 609.91814014 Eh
Electronic Energy -1426.24633467 Eh
One Electron Energy -2334.01762637 Eh
Two Electron Energy 907.77129170 Eh
Potential Energy -1629.98685300 Eh
Kinetic Energy 813.65865847 Eh
Virial Ratio 2.00328090
Dispersion correction -0.005671449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.86748 7.15855 0.29107
y 1.95341 -2.04650 -0.09309
z 4.41338 -4.12375 0.28963
μ [Debye] 1.07019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32819454 Eh
Final Single Point Energy -816.33386598
Nuclear Repulsion 609.91814014 Eh
Dispersion correction -0.005671449 Eh

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