GENERAL INFO

Title: Oxydemeton-methyl_CONF246_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381789
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 1.812854
S1 C8 1.812728
S1 O6 1.518859
S2 P3 2.078631
S2 C9 1.831006
P3 O4 1.588197
P3 O7 1.480635
P3 O5 1.592818
O4 C12 1.432257
O5 C13 1.435515
C8 C9 1.511692
C8 H14 1.093024
C8 H15 1.089444
C9 H17 1.088693
C9 H16 1.089642
C10 C11 1.515128
C10 H18 1.091759
C10 H19 1.091672
C11 H22 1.089200
C11 H20 1.090033
C11 H21 1.089281
C12 H25 1.086471
C12 H23 1.090662
C12 H24 1.089015
C13 H28 1.086256
C13 H27 1.089290
C13 H26 1.089678

Solvation input

CPCM Dielectric -0.04451499Eh

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 -1676.50217509 Eh
Nuclear Repulsion 1285.24150740 Eh
Electronic Energy -2961.74368250 Eh
One Electron Energy -4866.00029957 Eh
Two Electron Energy 1904.25661708 Eh
Potential Energy -3348.39220325 Eh
Kinetic Energy 1671.89002816 Eh
Virial Ratio 2.00275864
Dispersion correction -0.011016252 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.11465 10.85674 0.74210
y 1.11974 -0.44475 0.67499
z -2.77485 2.06543 -0.70942
μ [Debye] 3.12299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50217509 Eh
Final Single Point Energy -1676.51319134
CPCM Dielectric -0.04451499 Eh
Nuclear Repulsion 1285.2415074 Eh
Dispersion correction -0.011016252 Eh

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