GENERAL INFO

Title: fosamine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379380
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 1.473547
P1 O4 1.595695
P1 C9 1.856682
P1 O2 1.601304
O2 C7 1.432067
O4 H16 0.966023
O5 C9 1.212327
N6 H15 1.007073
N6 H17 1.006355
N6 C9 1.341932
C7 C8 1.513424
C7 H10 1.091559
C7 H11 1.089436
C8 H12 1.090290
C8 H13 1.089676
C8 H14 1.090415

Total SCF energy

Value Units
Total Energy -816.32951184 Eh
Nuclear Repulsion 615.53666390 Eh
Electronic Energy -1431.86617574 Eh
One Electron Energy -2345.02886420 Eh
Two Electron Energy 913.16268846 Eh
Potential Energy -1629.98450925 Eh
Kinetic Energy 813.65499742 Eh
Virial Ratio 2.00328704
Dispersion correction -0.006012261 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.87810 6.64607 -0.23203
y 7.91487 -6.80661 1.10826
z -1.62015 1.45116 -0.16900
μ [Debye] 2.90993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32951184 Eh
Final Single Point Energy -816.3355241
Nuclear Repulsion 615.5366639 Eh
Dispersion correction -0.006012261 Eh

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