GENERAL INFO

Title: fosamine_CONF60_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379368
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 O4 1.479636
P1 C9 1.861947
P1 O3 1.602514
P1 O2 1.589745
O2 C7 1.431040
O3 H15 0.962708
O5 C9 1.206803
N6 H17 1.005702
N6 H16 1.006630
N6 C9 1.345418
C7 H10 1.095108
C7 H11 1.089300
C7 C8 1.511552
C8 H12 1.088777
C8 H14 1.089532
C8 H13 1.090106

Total SCF energy

Value Units
Total Energy -816.32734446 Eh
Nuclear Repulsion 611.40515475 Eh
Electronic Energy -1427.73249921 Eh
One Electron Energy -2336.94128418 Eh
Two Electron Energy 909.20878496 Eh
Potential Energy -1629.99652383 Eh
Kinetic Energy 813.66917936 Eh
Virial Ratio 2.00326689
Dispersion correction -0.005647337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.14802 7.27726 0.12924
y 5.39632 -5.12160 0.27472
z 2.26699 -1.51723 0.74976
μ [Debye] 2.05605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32734446 Eh
Final Single Point Energy -816.3329918
Nuclear Repulsion 611.40515475 Eh
Dispersion correction -0.005647337 Eh

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