GENERAL INFO

Title: Parathion-methyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381735
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 1.915447
P2 O4 1.588447
P2 O5 1.588804
P2 O3 1.622726
O3 C9 1.368750
O4 C15 1.431921
O5 C16 1.432789
O6 N8 1.208640
O7 N8 1.208797
N8 C12 1.452436
C9 C10 1.387496
C9 C11 1.387677
C10 C13 1.382628
C10 H17 1.081079
C11 H18 1.081643
C11 C14 1.381762
C12 C13 1.387188
C12 C14 1.387644
C13 H19 1.080323
C14 H20 1.080367
C15 H22 1.090244
C15 H23 1.087017
C15 H21 1.089942
C16 H26 1.086898
C16 H24 1.089791
C16 H25 1.090026

Solvation input

CPCM Dielectric -0.02163327Eh

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 -1481.39975336 Eh
Nuclear Repulsion 1394.56143455 Eh
Electronic Energy -2875.96118791 Eh
One Electron Energy -4807.66369886 Eh
Two Electron Energy 1931.70251095 Eh
Potential Energy -2958.42092400 Eh
Kinetic Energy 1477.02117064 Eh
Virial Ratio 2.00296447
Dispersion correction -0.010681111 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.76203 9.12468 -2.63734
y 1.61596 -1.28658 0.32937
z -1.87818 0.88579 -0.99239
μ [Debye] 7.21123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39975336 Eh
Final Single Point Energy -1481.41043447
CPCM Dielectric -0.02163327 Eh
Nuclear Repulsion 1394.56143455 Eh
Dispersion correction -0.010681111 Eh

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