GENERAL INFO

Title: Parathion-methyl_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381730
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 1.915241
P2 O5 1.594009
P2 O4 1.587304
P2 O3 1.623879
O3 C9 1.373074
O4 C15 1.434628
O5 C16 1.433422
O6 N8 1.209610
O7 N8 1.209295
N8 C12 1.450738
C9 C11 1.386934
C9 C10 1.387163
C10 H17 1.081393
C10 C13 1.382100
C11 H18 1.080888
C11 C14 1.382227
C12 C13 1.387382
C12 C14 1.387597
C13 H19 1.079839
C14 H20 1.079898
C15 H21 1.089640
C15 H22 1.085659
C15 H23 1.089643
C16 H26 1.090070
C16 H24 1.089108
C16 H25 1.087472

Solvation input

CPCM Dielectric -0.02705107Eh

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 -1481.39196247 Eh
Nuclear Repulsion 1403.33262451 Eh
Electronic Energy -2884.72458698 Eh
One Electron Energy -4824.96598777 Eh
Two Electron Energy 1940.24140079 Eh
Potential Energy -2958.41580238 Eh
Kinetic Energy 1477.02383991 Eh
Virial Ratio 2.00295738
Dispersion correction -0.011341071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.33296 8.76114 -2.57182
y 3.79071 -3.28544 0.50527
z -2.00443 1.03356 -0.97088
μ [Debye] 7.10439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39196247 Eh
Final Single Point Energy -1481.40330354
CPCM Dielectric -0.02705107 Eh
Nuclear Repulsion 1403.33262451 Eh
Dispersion correction -0.011341071 Eh

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