GENERAL INFO

Title: Parathion-methyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381724
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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 1.915173
P2 O5 1.587882
P2 O3 1.623772
P2 O4 1.590177
O3 C9 1.373453
O4 C15 1.434925
O5 C16 1.434099
O6 N8 1.209735
O7 N8 1.209894
N8 C12 1.451113
C9 C10 1.386773
C9 C11 1.387094
C10 H17 1.080901
C10 C13 1.382184
C11 C14 1.381807
C11 H18 1.081191
C12 C13 1.387516
C12 C14 1.387295
C13 H19 1.080001
C14 H20 1.079867
C15 H22 1.086147
C15 H23 1.089312
C15 H21 1.089446
C16 H25 1.089209
C16 H26 1.089614
C16 H24 1.086264

Solvation input

CPCM Dielectric -0.02556256Eh

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 -1481.39327916 Eh
Nuclear Repulsion 1397.46138161 Eh
Electronic Energy -2878.85466077 Eh
One Electron Energy -4813.51097164 Eh
Two Electron Energy 1934.65631086 Eh
Potential Energy -2958.41480521 Eh
Kinetic Energy 1477.02152604 Eh
Virial Ratio 2.00295984
Dispersion correction -0.010775261 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.86173 9.07773 -2.78401
y 0.98926 -0.12114 0.86812
z -2.22285 1.67301 -0.54984
μ [Debye] 7.54304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39327916 Eh
Final Single Point Energy -1481.40405442
CPCM Dielectric -0.02556256 Eh
Nuclear Repulsion 1397.46138161 Eh
Dispersion correction -0.010775261 Eh

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