GENERAL INFO

Title: fosamine_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379372
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 1.473411
P1 C9 1.857488
P1 O4 1.593525
P1 O2 1.600988
O2 C7 1.433236
O4 H16 0.965633
O5 C9 1.211450
N6 C9 1.342216
N6 H15 1.007126
N6 H17 1.006357
C7 H11 1.095611
C7 H10 1.089543
C7 C8 1.511656
C8 H14 1.089174
C8 H13 1.088071
C8 H12 1.090527

Total SCF energy

Value Units
Total Energy -816.32973215 Eh
Nuclear Repulsion 612.45089857 Eh
Electronic Energy -1428.78063072 Eh
One Electron Energy -2338.84601445 Eh
Two Electron Energy 910.06538373 Eh
Potential Energy -1629.99330179 Eh
Kinetic Energy 813.66356964 Eh
Virial Ratio 2.00327674
Dispersion correction -0.005764718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.75175 7.72429 -0.02746
y 6.85969 -5.67284 1.18686
z -1.37212 1.44393 0.07180
μ [Debye] 3.02307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32973215 Eh
Final Single Point Energy -816.33549687
Nuclear Repulsion 612.45089857 Eh
Dispersion correction -0.005764718 Eh

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