GENERAL INFO

Title: fosamine_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379376
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 1.473154
P1 C9 1.856482
P1 O4 1.592531
P1 O2 1.600475
O2 C7 1.432067
O4 H16 0.966274
O5 C9 1.212313
N6 C9 1.342147
N6 H15 1.007273
N6 H17 1.006292
C7 H11 1.094976
C7 H10 1.089965
C7 C8 1.510945
C8 H12 1.089403
C8 H14 1.088290
C8 H13 1.090363

Total SCF energy

Value Units
Total Energy -816.32998159 Eh
Nuclear Repulsion 611.15648352 Eh
Electronic Energy -1427.48646510 Eh
One Electron Energy -2336.25448248 Eh
Two Electron Energy 908.76801738 Eh
Potential Energy -1629.99544483 Eh
Kinetic Energy 813.66546324 Eh
Virial Ratio 2.00327471
Dispersion correction -0.005665029 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.30144 8.25172 -0.04972
y 6.16939 -4.92934 1.24005
z -1.86267 1.75315 -0.10952
μ [Debye] 3.16676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32998159 Eh
Final Single Point Energy -816.33564661
Nuclear Repulsion 611.15648352 Eh
Dispersion correction -0.005665029 Eh

Report data Creative Commons License
This HTML file Creative Commons License