GENERAL INFO

Title: fosamine_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379375
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 1.471891
P1 O4 1.596577
P1 C9 1.858761
P1 O2 1.599696
O2 C7 1.430282
O4 H16 0.964097
O5 C9 1.211843
N6 H15 1.006983
N6 H17 1.006521
N6 C9 1.341720
C7 C8 1.514390
C7 H10 1.089320
C7 H11 1.093656
C8 H12 1.090460
C8 H13 1.089356
C8 H14 1.088718

Total SCF energy

Value Units
Total Energy -816.32743354 Eh
Nuclear Repulsion 617.79107466 Eh
Electronic Energy -1434.11850820 Eh
One Electron Energy -2349.53071968 Eh
Two Electron Energy 915.41221148 Eh
Potential Energy -1629.98864155 Eh
Kinetic Energy 813.66120801 Eh
Virial Ratio 2.00327683
Dispersion correction -0.006192051 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.54106 6.43158 -0.10948
y 7.84987 -6.66291 1.18696
z -1.23414 1.38412 0.14998
μ [Debye] 3.05371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32743354 Eh
Final Single Point Energy -816.33362559
Nuclear Repulsion 617.79107466 Eh
Dispersion correction -0.006192051 Eh

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