GENERAL INFO

Title: Parathion-methyl_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381734
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 1.909793
P2 O3 1.624260
P2 O5 1.583483
P2 O4 1.594844
O3 C9 1.357703
O4 C15 1.433118
O5 C16 1.436542
O6 N8 1.209358
O7 N8 1.209310
N8 C12 1.448437
C9 C10 1.391812
C9 C11 1.390970
C10 C13 1.378763
C10 H17 1.081885
C11 H18 1.080609
C11 C14 1.382554
C12 C14 1.385950
C12 C13 1.388639
C13 H19 1.080399
C14 H20 1.080247
C15 H23 1.086871
C15 H21 1.090133
C15 H22 1.089799
C16 H24 1.089152
C16 H26 1.089814
C16 H25 1.086950

Solvation input

CPCM Dielectric -0.02492634Eh

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 -1481.39940596 Eh
Nuclear Repulsion 1392.33006703 Eh
Electronic Energy -2873.72947299 Eh
One Electron Energy -4802.80861334 Eh
Two Electron Energy 1929.07914035 Eh
Potential Energy -2958.41155575 Eh
Kinetic Energy 1477.01214979 Eh
Virial Ratio 2.00297036
Dispersion correction -0.011032899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.09967 7.57954 -2.52013
y 1.68636 -0.82921 0.85715
z -8.11705 6.21296 -1.90410
μ [Debye] 8.31885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39940596 Eh
Final Single Point Energy -1481.41043886
CPCM Dielectric -0.02492634 Eh
Nuclear Repulsion 1392.33006703 Eh
Dispersion correction -0.011032899 Eh

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