GENERAL INFO

Title: fosamine_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379340
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 1.482787
P1 O4 1.592145
P1 C9 1.854945
P1 O2 1.591458
O2 C7 1.445032
O4 H16 0.968695
O5 C9 1.222766
N6 H17 1.008122
N6 H15 1.010742
N6 C9 1.325188
C7 C8 1.508602
C7 H10 1.088185
C7 H11 1.091987
C8 H12 1.090149
C8 H13 1.089373
C8 H14 1.089758

Solvation input

CPCM Dielectric -0.04418344Eh

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 -816.35192298 Eh
Nuclear Repulsion 614.20322688 Eh
Electronic Energy -1430.55514986 Eh
One Electron Energy -2342.73578959 Eh
Two Electron Energy 912.18063973 Eh
Potential Energy -1629.94424740 Eh
Kinetic Energy 813.59232442 Eh
Virial Ratio 2.00339187
Dispersion correction -0.005961663 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.00870 7.04976 0.04106
y 7.08393 -5.50173 1.58220
z -1.33141 1.46897 0.13756
μ [Debye] 4.03815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35192298 Eh
Final Single Point Energy -816.35788465
CPCM Dielectric -0.04418344 Eh
Nuclear Repulsion 614.20322688 Eh
Dispersion correction -0.005961663 Eh

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