GENERAL INFO

Title: fosamine_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379356
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 1.480331
P1 O3 1.598186
P1 C9 1.848399
P1 O2 1.594182
O2 C7 1.441935
O3 H15 0.969366
O5 C9 1.219591
N6 C9 1.328896
N6 H16 1.010689
N6 H17 1.006990
C7 C8 1.507902
C7 H11 1.090969
C7 H10 1.089602
C8 H13 1.090782
C8 H12 1.090492
C8 H14 1.089669

Solvation input

CPCM Dielectric -0.03887797Eh

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 -816.34969081 Eh
Nuclear Repulsion 610.97009184 Eh
Electronic Energy -1427.31978265 Eh
One Electron Energy -2336.68105031 Eh
Two Electron Energy 909.36126766 Eh
Potential Energy -1629.95158965 Eh
Kinetic Energy 813.60189884 Eh
Virial Ratio 2.00337732
Dispersion correction -0.005698453 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.35814 6.90920 0.55107
y 3.70620 -5.23792 -1.53173
z -3.12768 1.32850 -1.79918
μ [Debye] 6.16716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.34969081 Eh
Final Single Point Energy -816.35538926
CPCM Dielectric -0.03887797 Eh
Nuclear Repulsion 610.97009184 Eh
Dispersion correction -0.005698453 Eh

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