GENERAL INFO

Title: Parathion-methyl_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381728
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 1.911999
P2 O3 1.624267
P2 O5 1.584931
P2 O4 1.594315
O3 C9 1.372328
O4 C15 1.433766
O5 C16 1.438779
O6 N8 1.209748
O7 N8 1.209574
N8 C12 1.450684
C9 C10 1.387476
C9 C11 1.387149
C10 C13 1.382281
C10 H17 1.081051
C11 C14 1.381456
C11 H18 1.081518
C12 C14 1.388040
C12 C13 1.387449
C13 H19 1.080252
C14 H20 1.080115
C15 H23 1.087838
C15 H21 1.089850
C15 H22 1.090800
C16 H26 1.088619
C16 H25 1.089200
C16 H24 1.086358

Solvation input

CPCM Dielectric -0.02853827Eh

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 -1481.39267047 Eh
Nuclear Repulsion 1400.86381139 Eh
Electronic Energy -2882.25648185 Eh
One Electron Energy -4820.08319024 Eh
Two Electron Energy 1937.82670838 Eh
Potential Energy -2958.40280514 Eh
Kinetic Energy 1477.01013467 Eh
Virial Ratio 2.00296717
Dispersion correction -0.011157238 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.74545 7.42044 -2.32501
y 2.31093 -1.12948 1.18145
z -8.11201 6.21338 -1.89863
μ [Debye] 8.19952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39267047 Eh
Final Single Point Energy -1481.40382771
CPCM Dielectric -0.02853827 Eh
Nuclear Repulsion 1400.86381139 Eh
Dispersion correction -0.011157238 Eh

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