GENERAL INFO

Title: fosamine_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379367
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 C9 1.855829
P1 O3 1.474501
P1 O4 1.613178
P1 O2 1.583156
O2 C7 1.437285
O4 H16 0.962887
O5 C9 1.210172
N6 C9 1.342507
N6 H15 1.006726
N6 H17 1.005990
C7 C8 1.508897
C7 H10 1.091263
C7 H11 1.090247
C8 H13 1.088473
C8 H12 1.090306
C8 H14 1.089621

Total SCF energy

Value Units
Total Energy -816.32839507 Eh
Nuclear Repulsion 611.18930218 Eh
Electronic Energy -1427.51769725 Eh
One Electron Energy -2336.58617789 Eh
Two Electron Energy 909.06848064 Eh
Potential Energy -1629.98793267 Eh
Kinetic Energy 813.65953760 Eh
Virial Ratio 2.00328007
Dispersion correction -0.005784163 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.55829 5.92016 0.36187
y 5.39248 -5.43168 -0.03920
z 4.18484 -3.94438 0.24046
μ [Debye] 1.10885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32839507 Eh
Final Single Point Energy -816.33417923
Nuclear Repulsion 611.18930218 Eh
Dispersion correction -0.005784163 Eh

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