GENERAL INFO

Title: Parathion_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381635
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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
S1 P2 1.913687
P2 O5 1.582808
P2 O4 1.593787
P2 O3 1.626161
O3 C9 1.372527
O4 C10 1.443849
O5 C11 1.450767
O6 N8 1.209875
O7 N8 1.209665
N8 C14 1.450982
C9 C13 1.387315
C9 C12 1.387424
C10 C17 1.508343
C10 H20 1.091414
C10 H19 1.088150
C11 C18 1.505159
C11 H21 1.090194
C11 H22 1.090784
C12 H23 1.080807
C12 C15 1.382314
C13 C16 1.381953
C13 H24 1.081299
C14 C15 1.387287
C14 C16 1.387768
C15 H25 1.079974
C16 H26 1.079948
C17 H29 1.090041
C17 H27 1.090155
C17 H28 1.090382
C18 H32 1.089871
C18 H30 1.090110
C18 H31 1.089847

Solvation input

CPCM Dielectric -0.02891553Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.03941287 Eh
Nuclear Repulsion 1668.38096601 Eh
Electronic Energy -3228.42037888 Eh
One Electron Energy -5458.86263161 Eh
Two Electron Energy 2230.44225273 Eh
Potential Energy -3115.28490015 Eh
Kinetic Energy 1555.24548728 Eh
Virial Ratio 2.00308242
Dispersion correction -0.015014107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.40513 22.66808 -2.73705
y -3.57025 2.37958 -1.19067
z 10.44477 -8.52224 1.92254
μ [Debye] 9.02438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03941287 Eh
Final Single Point Energy -1560.05442698
CPCM Dielectric -0.02891553 Eh
Nuclear Repulsion 1668.38096601 Eh
Dispersion correction -0.015014107 Eh

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