GENERAL INFO

Title: fosamine_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379360
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 1.479733
P1 C9 1.851826
P1 O4 1.597955
P1 O2 1.598122
O2 C7 1.443041
O4 H16 0.967974
O5 C9 1.219452
N6 C9 1.329621
N6 H15 1.010630
N6 H17 1.006954
C7 C8 1.508644
C7 H10 1.091058
C7 H11 1.089159
C8 H14 1.090749
C8 H12 1.090617
C8 H13 1.091163

Solvation input

CPCM Dielectric -0.04095982Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -816.34882737 Eh
Nuclear Repulsion 612.72535078 Eh
Electronic Energy -1429.07417815 Eh
One Electron Energy -2339.72078666 Eh
Two Electron Energy 910.64660851 Eh
Potential Energy -1629.94491912 Eh
Kinetic Energy 813.59609175 Eh
Virial Ratio 2.00338342
Dispersion correction -0.006020559 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.64397 7.83496 -1.80900
y 6.91325 -5.71988 1.19338
z 0.54052 1.12771 1.66822
μ [Debye] 6.95153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.34882737 Eh
Final Single Point Energy -816.35484793
CPCM Dielectric -0.04095982 Eh
Nuclear Repulsion 612.72535078 Eh
Dispersion correction -0.006020559 Eh

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