GENERAL INFO

Title: fosamine_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379377
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 1.472636
P1 O4 1.605460
P1 C9 1.853102
P1 O2 1.599897
O2 C7 1.432453
O4 H16 0.966947
O5 C9 1.212505
N6 H15 1.006878
N6 H17 1.006105
N6 C9 1.338200
C7 H11 1.089153
C7 H10 1.093274
C7 C8 1.513671
C8 H14 1.088848
C8 H13 1.090539
C8 H12 1.089257

Total SCF energy

Value Units
Total Energy -816.32792894 Eh
Nuclear Repulsion 610.87909586 Eh
Electronic Energy -1427.20702480 Eh
One Electron Energy -2335.81368387 Eh
Two Electron Energy 908.60665907 Eh
Potential Energy -1629.98702107 Eh
Kinetic Energy 813.65909213 Eh
Virial Ratio 2.00328004
Dispersion correction -0.005569399 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.77421 8.62891 -0.14531
y 0.81655 -0.19331 0.62324
z 0.14168 0.05127 0.19294
μ [Debye] 1.69896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32792894 Eh
Final Single Point Energy -816.33349834
Nuclear Repulsion 610.87909586 Eh
Dispersion correction -0.005569399 Eh

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