GENERAL INFO

Title: fosamine_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379349
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 1.484583
P1 C9 1.853743
P1 O4 1.592768
P1 O2 1.594141
O2 C7 1.442819
O4 H16 0.970379
O5 C9 1.221588
N6 H17 1.008288
N6 H15 1.010641
N6 C9 1.326520
C7 C8 1.509382
C7 H10 1.090916
C7 H11 1.088352
C8 H12 1.090050
C8 H13 1.089839
C8 H14 1.091421

Solvation input

CPCM Dielectric -0.04586051Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -816.35178204 Eh
Nuclear Repulsion 615.80465351 Eh
Electronic Energy -1432.15643555 Eh
One Electron Energy -2346.31927201 Eh
Two Electron Energy 914.16283646 Eh
Potential Energy -1629.94793781 Eh
Kinetic Energy 813.59615577 Eh
Virial Ratio 2.00338697
Dispersion correction -0.006025977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.41811 6.16183 -0.25628
y 6.52401 -6.40173 0.12227
z -1.51549 0.55490 -0.96059
μ [Debye] 2.54607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35178204 Eh
Final Single Point Energy -816.35780802
CPCM Dielectric -0.04586051 Eh
Nuclear Repulsion 615.80465351 Eh
Dispersion correction -0.006025977 Eh

Report data Creative Commons License
This HTML file Creative Commons License