GENERAL INFO

Title: Oxydemeton-methyl_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381779
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 O6 1.518345
S1 C10 1.815991
S1 C8 1.814679
S2 P3 2.080601
S2 C9 1.829622
P3 O7 1.480112
P3 O4 1.593030
P3 O5 1.590155
O4 C12 1.436885
O5 C13 1.432363
C8 H14 1.091543
C8 C9 1.514225
C8 H15 1.090048
C9 H17 1.088439
C9 H16 1.090088
C10 H18 1.091511
C10 H19 1.092484
C10 C11 1.512998
C11 H21 1.089068
C11 H20 1.088886
C11 H22 1.089870
C12 H23 1.086181
C12 H25 1.090066
C12 H24 1.089333
C13 H26 1.090317
C13 H27 1.086669
C13 H28 1.088962

Solvation input

CPCM Dielectric -0.04496330Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50056718 Eh
Nuclear Repulsion 1334.42598158 Eh
Electronic Energy -3010.92654875 Eh
One Electron Energy -4964.11560339 Eh
Two Electron Energy 1953.18905464 Eh
Potential Energy -3348.39258441 Eh
Kinetic Energy 1671.89201723 Eh
Virial Ratio 2.00275649
Dispersion correction -0.013165683 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.22363 9.89634 0.67271
y 1.08877 -0.45959 0.62918
z -4.11330 3.28763 -0.82566
μ [Debye] 3.14416

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50056718 Eh
Final Single Point Energy -1676.51373286
CPCM Dielectric -0.0449633 Eh
Nuclear Repulsion 1334.42598158 Eh
Dispersion correction -0.013165683 Eh

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