GENERAL INFO

Title: Oxydemeton-methyl_CONF304_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381847
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 C10 1.816981
S1 C8 1.815701
S1 O6 1.514326
S2 P3 2.075705
S2 C9 1.832580
P3 O4 1.593319
P3 O5 1.602243
P3 O7 1.478594
O4 C12 1.432125
O5 C13 1.435803
C8 C9 1.512194
C8 H14 1.093312
C8 H15 1.089742
C9 H17 1.088543
C9 H16 1.090317
C10 H19 1.092102
C10 C11 1.516899
C10 H18 1.092044
C11 H22 1.089681
C11 H21 1.090178
C11 H20 1.090166
C12 H25 1.090965
C12 H23 1.090162
C12 H24 1.087158
C13 H28 1.089856
C13 H26 1.086162
C13 H27 1.088971

Solvation input

CPCM Dielectric -0.04026229Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1676.50207445 Eh
Nuclear Repulsion 1329.40895178 Eh
Electronic Energy -3005.91102624 Eh
One Electron Energy -4953.95367871 Eh
Two Electron Energy 1948.04265247 Eh
Potential Energy -3348.37581040 Eh
Kinetic Energy 1671.87373595 Eh
Virial Ratio 2.00276835
Dispersion correction -0.013217838 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.95071 8.07577 0.12506
y 6.75101 -5.19493 1.55608
z -10.31748 8.38624 -1.93124
μ [Debye] 6.31200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50207445 Eh
Final Single Point Energy -1676.51529229
CPCM Dielectric -0.04026229 Eh
Nuclear Repulsion 1329.40895178 Eh
Dispersion correction -0.013217838 Eh

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