GENERAL INFO

Title: fosamine_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379347
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 O4 1.593437
P1 C9 1.855475
P1 O3 1.479857
P1 O2 1.591837
O2 C7 1.446252
O4 H16 0.968594
O5 C9 1.224160
N6 H17 1.008185
N6 H15 1.010945
N6 C9 1.325446
C7 H11 1.090996
C7 H10 1.090797
C7 C8 1.505627
C8 H14 1.089881
C8 H12 1.089872
C8 H13 1.089863

Solvation input

CPCM Dielectric -0.04510337Eh

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 -816.35199975 Eh
Nuclear Repulsion 607.08033203 Eh
Electronic Energy -1423.43233178 Eh
One Electron Energy -2328.23596517 Eh
Two Electron Energy 904.80363339 Eh
Potential Energy -1629.93691746 Eh
Kinetic Energy 813.58491771 Eh
Virial Ratio 2.00340110
Dispersion correction -0.005672648 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.91409 7.73736 -0.17672
y 7.47780 -5.66586 1.81193
z 3.01249 -2.21871 0.79378
μ [Debye] 5.04815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35199975 Eh
Final Single Point Energy -816.35767239
CPCM Dielectric -0.04510337 Eh
Nuclear Repulsion 607.08033203 Eh
Dispersion correction -0.005672648 Eh

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