GENERAL INFO

Title: fosamine_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379352
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 1.480100
P1 O4 1.590992
P1 C9 1.853772
P1 O2 1.595426
O2 C7 1.442819
O4 H16 0.968520
O5 C9 1.219594
N6 H17 1.008090
N6 H15 1.010440
N6 C9 1.328817
C7 H11 1.091440
C7 H10 1.090479
C7 C8 1.506907
C8 H12 1.090556
C8 H13 1.090504
C8 H14 1.090706

Solvation input

CPCM Dielectric -0.03440107Eh

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 -816.35119267 Eh
Nuclear Repulsion 604.56225018 Eh
Electronic Energy -1420.91344284 Eh
One Electron Energy -2323.41637607 Eh
Two Electron Energy 902.50293323 Eh
Potential Energy -1629.94736439 Eh
Kinetic Energy 813.59617173 Eh
Virial Ratio 2.00338623
Dispersion correction -0.005362620 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.51825 9.24290 -0.27535
y 4.64124 -3.21762 1.42362
z -1.09550 0.71940 -0.37610
μ [Debye] 3.80758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35119267 Eh
Final Single Point Energy -816.35655529
CPCM Dielectric -0.03440107 Eh
Nuclear Repulsion 604.56225018 Eh
Dispersion correction -0.005362620 Eh

Report data Creative Commons License
This HTML file Creative Commons License