GENERAL INFO

Title: fosamine_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379373
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 1.859129
P1 O4 1.473876
P1 O3 1.609192
P1 O2 1.585391
O2 C7 1.437130
O3 H15 0.962327
O5 C9 1.210335
N6 C9 1.342902
N6 H16 1.006584
N6 H17 1.006049
C7 C8 1.509224
C7 H11 1.091658
C7 H10 1.090724
C8 H14 1.089333
C8 H12 1.089961
C8 H13 1.089358

Total SCF energy

Value Units
Total Energy -816.32894984 Eh
Nuclear Repulsion 606.40071669 Eh
Electronic Energy -1422.72966653 Eh
One Electron Energy -2326.98280286 Eh
Two Electron Energy 904.25313632 Eh
Potential Energy -1629.98824890 Eh
Kinetic Energy 813.65929905 Eh
Virial Ratio 2.00328104
Dispersion correction -0.005375032 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.30246 7.57960 0.27714
y 4.84916 -4.75407 0.09509
z -3.06489 2.89195 -0.17294
μ [Debye] 0.86479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32894984 Eh
Final Single Point Energy -816.33432488
Nuclear Repulsion 606.40071669 Eh
Dispersion correction -0.005375032 Eh

Report data Creative Commons License
This HTML file Creative Commons License