GENERAL INFO

Title: fosamine_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379358
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 1.595878
P1 C9 1.858877
P1 O4 1.480319
P1 O2 1.586034
O2 C7 1.442488
O3 H15 0.968171
O5 C9 1.218775
N6 C9 1.329839
N6 H16 1.010379
N6 H17 1.007786
C7 H11 1.089133
C7 H10 1.090550
C7 C8 1.507903
C8 H14 1.089170
C8 H13 1.090231
C8 H12 1.090841

Solvation input

CPCM Dielectric -0.03632237Eh

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 -816.34954573 Eh
Nuclear Repulsion 613.46395929 Eh
Electronic Energy -1429.81350501 Eh
One Electron Energy -2341.50555107 Eh
Two Electron Energy 911.69204606 Eh
Potential Energy -1629.94319605 Eh
Kinetic Energy 813.59365033 Eh
Virial Ratio 2.00338731
Dispersion correction -0.005987963 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.12832 6.19373 0.06541
y 5.15844 -4.80720 0.35124
z -3.82219 3.73227 -0.08992
μ [Debye] 0.93645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.34954573 Eh
Final Single Point Energy -816.35553369
CPCM Dielectric -0.03632237 Eh
Nuclear Repulsion 613.46395929 Eh
Dispersion correction -0.005987963 Eh

Report data Creative Commons License
This HTML file Creative Commons License