GENERAL INFO

Title: fosamine_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379345
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 1.483305
P1 O4 1.592936
P1 C9 1.846217
P1 O2 1.592269
O2 C7 1.446626
O4 H16 0.969720
O5 C9 1.224383
N6 H15 1.010785
N6 C9 1.325950
N6 H17 1.007478
C7 H11 1.090693
C7 H10 1.088915
C7 C8 1.506942
C8 H13 1.089831
C8 H12 1.089713
C8 H14 1.090279

Solvation input

CPCM Dielectric -0.04698828Eh

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 -816.35094634 Eh
Nuclear Repulsion 608.97048110 Eh
Electronic Energy -1425.32142744 Eh
One Electron Energy -2332.68028728 Eh
Two Electron Energy 907.35885984 Eh
Potential Energy -1629.94922765 Eh
Kinetic Energy 813.59828131 Eh
Virial Ratio 2.00338332
Dispersion correction -0.005571022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.51420 8.22083 0.70664
y 1.11217 -2.97767 -1.86551
z 1.70989 -0.64768 1.06221
μ [Debye] 5.74454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35094634 Eh
Final Single Point Energy -816.35651736
CPCM Dielectric -0.04698828 Eh
Nuclear Repulsion 608.9704811 Eh
Dispersion correction -0.005571022 Eh

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