GENERAL INFO

Title: fosamine_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379378
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 1.479014
P1 C9 1.862075
P1 O4 1.602676
P1 O2 1.588408
O2 C7 1.430816
O4 H16 0.963469
O5 C9 1.208324
N6 H17 1.006175
N6 H15 1.006649
N6 C9 1.345311
C7 C8 1.515237
C7 H10 1.089202
C7 H11 1.091911
C8 H14 1.090405
C8 H12 1.090211
C8 H13 1.088955

Total SCF energy

Value Units
Total Energy -816.32594387 Eh
Nuclear Repulsion 618.04436326 Eh
Electronic Energy -1434.37030713 Eh
One Electron Energy -2350.18912228 Eh
Two Electron Energy 915.81881515 Eh
Potential Energy -1629.98728414 Eh
Kinetic Energy 813.66134027 Eh
Virial Ratio 2.00327483
Dispersion correction -0.006084565 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.69498 5.79667 0.10170
y 7.11323 -6.58110 0.53213
z -2.21583 1.53627 -0.67956
μ [Debye] 2.20904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32594387 Eh
Final Single Point Energy -816.33202844
Nuclear Repulsion 618.04436326 Eh
Dispersion correction -0.006084565 Eh

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