GENERAL INFO

Title: fosamine_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379371
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 O4 1.472268
P1 C9 1.849219
P1 O3 1.604182
P1 O2 1.601973
O2 C7 1.437148
O3 H15 0.965118
O5 C9 1.212223
N6 C9 1.340784
N6 H16 1.006809
N6 H17 1.003579
C7 H10 1.091738
C7 H11 1.089433
C7 C8 1.511966
C8 H14 1.089720
C8 H13 1.089111
C8 H12 1.090642

Total SCF energy

Value Units
Total Energy -816.32655405 Eh
Nuclear Repulsion 610.31437041 Eh
Electronic Energy -1426.64092446 Eh
One Electron Energy -2334.69256089 Eh
Two Electron Energy 908.05163643 Eh
Potential Energy -1629.99247255 Eh
Kinetic Energy 813.66591850 Eh
Virial Ratio 2.00326994
Dispersion correction -0.005590114 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.99838 9.28738 -0.71100
y 2.79919 -1.34947 1.44972
z -0.13049 0.06461 -0.06588
μ [Debye] 4.10762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.32655405 Eh
Final Single Point Energy -816.33214417
Nuclear Repulsion 610.31437041 Eh
Dispersion correction -0.005590114 Eh

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