GENERAL INFO

Title: Parathion-methyl_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381743
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 1.915049
P2 O5 1.593969
P2 O4 1.586796
P2 O3 1.623210
O3 C9 1.369197
O4 C15 1.432963
O5 C16 1.431093
O6 N8 1.208775
O7 N8 1.208569
N8 C12 1.452390
C9 C11 1.387482
C9 C10 1.387568
C10 H17 1.081798
C10 C13 1.382151
C11 H18 1.081244
C11 C14 1.382308
C12 C13 1.387445
C12 C14 1.387493
C13 H19 1.080417
C14 H20 1.080282
C15 H21 1.090594
C15 H22 1.086919
C15 H23 1.090610
C16 H26 1.090048
C16 H24 1.089523
C16 H25 1.087888

Solvation input

CPCM Dielectric -0.02281325Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1481.39831355 Eh
Nuclear Repulsion 1402.63066217 Eh
Electronic Energy -2884.02897571 Eh
One Electron Energy -4823.55793766 Eh
Two Electron Energy 1939.52896195 Eh
Potential Energy -2958.42328417 Eh
Kinetic Energy 1477.02497062 Eh
Virial Ratio 2.00296091
Dispersion correction -0.011287100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.40177 8.89336 -2.50841
y 3.82662 -3.33909 0.48753
z -1.95450 1.04226 -0.91224
μ [Debye] 6.89666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39831355 Eh
Final Single Point Energy -1481.40960065
CPCM Dielectric -0.02281325 Eh
Nuclear Repulsion 1402.63066217 Eh
Dispersion correction -0.011287100 Eh

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