GENERAL INFO

Title: fosamine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379350
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 1.481808
P1 O4 1.591656
P1 C9 1.855004
P1 O2 1.594460
O2 C7 1.444075
O4 H16 0.969260
O5 C9 1.222714
N6 H17 1.008230
N6 H15 1.010675
N6 C9 1.326187
C7 C8 1.508969
C7 H10 1.091097
C7 H11 1.088383
C8 H12 1.090201
C8 H13 1.089918
C8 H14 1.090927

Solvation input

CPCM Dielectric -0.04324034Eh

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 -816.35257589 Eh
Nuclear Repulsion 615.15939474 Eh
Electronic Energy -1431.51197063 Eh
One Electron Energy -2344.66402690 Eh
Two Electron Energy 913.15205627 Eh
Potential Energy -1629.93991034 Eh
Kinetic Energy 813.58733445 Eh
Virial Ratio 2.00339883
Dispersion correction -0.006112195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.69649 6.46074 -0.23575
y 7.73690 -6.34387 1.39303
z -1.19749 0.97596 -0.22153
μ [Debye] 3.63502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35257589 Eh
Final Single Point Energy -816.35868808
CPCM Dielectric -0.04324034 Eh
Nuclear Repulsion 615.15939474 Eh
Dispersion correction -0.006112195 Eh

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