GENERAL INFO

Title: Parathion-methyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381738
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 1.915119
P2 O5 1.587474
P2 O3 1.623422
P2 O4 1.589873
O3 C9 1.369603
O4 C15 1.433137
O5 C16 1.432117
O6 N8 1.208607
O7 N8 1.208790
N8 C12 1.452366
C9 C10 1.387093
C9 C11 1.387474
C10 H17 1.081206
C10 C13 1.382349
C11 C14 1.381830
C11 H18 1.081501
C12 C13 1.387376
C12 C14 1.387280
C13 H19 1.080268
C14 H20 1.080174
C15 H22 1.086809
C15 H23 1.090047
C15 H21 1.090073
C16 H25 1.089870
C16 H26 1.090175
C16 H24 1.086926

Solvation input

CPCM Dielectric -0.02176740Eh

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 -1481.39996006 Eh
Nuclear Repulsion 1397.22928965 Eh
Electronic Energy -2878.62924971 Eh
One Electron Energy -4813.02166608 Eh
Two Electron Energy 1934.39241637 Eh
Potential Energy -2958.42658736 Eh
Kinetic Energy 1477.02662730 Eh
Virial Ratio 2.00296090
Dispersion correction -0.010763915 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.88205 9.18107 -2.70098
y 1.01839 -0.17808 0.84030
z -2.27207 1.72406 -0.54801
μ [Debye] 7.32361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39996006 Eh
Final Single Point Energy -1481.41072397
CPCM Dielectric -0.0217674 Eh
Nuclear Repulsion 1397.22928965 Eh
Dispersion correction -0.010763915 Eh

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