GENERAL INFO

Title: Oxydemeton-methyl_CONF270_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381849
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 1.819273
S1 C8 1.828071
S1 O6 1.514557
S2 P3 2.071828
S2 C9 1.832071
P3 O5 1.594317
P3 O7 1.482560
P3 O4 1.593199
O4 C12 1.434585
O5 C13 1.432213
C8 C9 1.515349
C8 H15 1.090815
C8 H14 1.089856
C9 H17 1.089267
C9 H16 1.088543
C10 H18 1.091725
C10 H19 1.091561
C10 C11 1.515146
C11 H21 1.089219
C11 H20 1.089801
C11 H22 1.090695
C12 H24 1.086992
C12 H25 1.090124
C12 H23 1.089588
C13 H26 1.090549
C13 H27 1.089738
C13 H28 1.087155

Solvation input

CPCM Dielectric -0.03259719Eh

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 -1676.50240506 Eh
Nuclear Repulsion 1290.35111388 Eh
Electronic Energy -2966.85351894 Eh
One Electron Energy -4876.05127547 Eh
Two Electron Energy 1909.19775653 Eh
Potential Energy -3348.36866857 Eh
Kinetic Energy 1671.86626351 Eh
Virial Ratio 2.00277303
Dispersion correction -0.012212189 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.73928 5.15683 1.41755
y -1.57016 2.88567 1.31551
z -10.32808 9.24815 -1.07993
μ [Debye] 5.63010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50240506 Eh
Final Single Point Energy -1676.51461725
CPCM Dielectric -0.03259719 Eh
Nuclear Repulsion 1290.35111388 Eh
Dispersion correction -0.012212189 Eh

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