GENERAL INFO

Title: Parathion-methyl_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381740
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 1.910128
P2 O4 1.584699
P2 O5 1.589188
P2 O3 1.634032
O3 C9 1.366341
O4 C15 1.436098
O5 C16 1.433025
O6 N8 1.208655
O7 N8 1.208728
N8 C12 1.451579
C9 C11 1.387775
C9 C10 1.387621
C10 C13 1.382032
C10 H17 1.082199
C11 H18 1.081243
C11 C14 1.381369
C12 C14 1.387996
C12 C13 1.387772
C13 H19 1.080264
C14 H20 1.080357
C15 H23 1.087013
C15 H22 1.089266
C15 H21 1.090111
C16 H25 1.090819
C16 H24 1.089994
C16 H26 1.086706

Solvation input

CPCM Dielectric -0.02585379Eh

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 -1481.39997101 Eh
Nuclear Repulsion 1400.38779326 Eh
Electronic Energy -2881.78776427 Eh
One Electron Energy -4819.10566077 Eh
Two Electron Energy 1937.31789650 Eh
Potential Energy -2958.41310144 Eh
Kinetic Energy 1477.01313042 Eh
Virial Ratio 2.00297008
Dispersion correction -0.011450007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.78299 8.22713 -2.55586
y 2.21231 -1.48495 0.72736
z -7.53349 5.32317 -2.21032
μ [Debye] 8.78558

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.39997101 Eh
Final Single Point Energy -1481.41142102
CPCM Dielectric -0.02585379 Eh
Nuclear Repulsion 1400.38779326 Eh
Dispersion correction -0.011450007 Eh

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