GENERAL INFO

Title: fosamine_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379369
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 1.474037
P1 O4 1.593076
P1 C9 1.855523
P1 O2 1.600829
O2 C7 1.434079
O4 H16 0.966800
O5 C9 1.212467
N6 H17 1.006173
N6 H15 1.007185
N6 C9 1.341452
C7 H10 1.089904
C7 H11 1.094076
C7 C8 1.510415
C8 H14 1.090811
C8 H13 1.089544
C8 H12 1.088822

Total SCF energy

Value Units
Total Energy -816.33010624 Eh
Nuclear Repulsion 610.13999427 Eh
Electronic Energy -1426.47010051 Eh
One Electron Energy -2334.25214999 Eh
Two Electron Energy 907.78204948 Eh
Potential Energy -1629.99119884 Eh
Kinetic Energy 813.66109260 Eh
Virial Ratio 2.00328025
Dispersion correction -0.005562856 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.75642 8.67772 -0.07870
y 4.80998 -3.73374 1.07624
z -2.50508 2.03759 -0.46749
μ [Debye] 2.98921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.33010624 Eh
Final Single Point Energy -816.33566909
Nuclear Repulsion 610.13999427 Eh
Dispersion correction -0.005562856 Eh

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