GENERAL INFO

Title: Parathion-methyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381731
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 1.913541
P2 O3 1.621109
P2 O5 1.592912
P2 O4 1.588983
O3 C9 1.367579
O4 C15 1.435355
O5 C16 1.433471
O6 N8 1.209852
O7 N8 1.209922
N8 C12 1.450350
C9 C10 1.387891
C9 C11 1.386976
C10 H17 1.081504
C10 C13 1.382007
C11 H18 1.081307
C11 C14 1.381925
C12 C14 1.387292
C12 C13 1.387851
C13 H19 1.079943
C14 H20 1.079978
C15 H23 1.089325
C15 H22 1.086126
C15 H21 1.090188
C16 H26 1.089787
C16 H24 1.090198
C16 H25 1.086315

Solvation input

CPCM Dielectric -0.02768649Eh

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 -1481.39244331 Eh
Nuclear Repulsion 1393.39695499 Eh
Electronic Energy -2874.78939831 Eh
One Electron Energy -4805.26176482 Eh
Two Electron Energy 1930.47236652 Eh
Potential Energy -2958.40811119 Eh
Kinetic Energy 1477.01566788 Eh
Virial Ratio 2.00296326
Dispersion correction -0.010912664 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.45037 9.51145 -2.93891
y 1.94086 -1.00368 0.93718
z -0.07840 -0.19563 -0.27403
μ [Debye] 7.87162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39244331 Eh
Final Single Point Energy -1481.40335597
CPCM Dielectric -0.02768649 Eh
Nuclear Repulsion 1393.39695499 Eh
Dispersion correction -0.010912664 Eh

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