GENERAL INFO

Title: Oxydemeton-methyl_CONF144_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381806
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 C8 1.820752
S1 O6 1.519519
S1 C10 1.818600
S2 C9 1.827757
S2 P3 2.074945
P3 O4 1.595312
P3 O5 1.592294
P3 O7 1.484413
O4 C12 1.435651
O5 C13 1.439951
C8 C9 1.516402
C8 H14 1.090233
C8 H15 1.090861
C9 H17 1.087168
C9 H16 1.088063
C10 H18 1.091263
C10 H19 1.092113
C10 C11 1.516445
C11 H21 1.089847
C11 H22 1.089984
C11 H20 1.090359
C12 H23 1.090175
C12 H25 1.089184
C12 H24 1.086493
C13 H26 1.086294
C13 H28 1.089497
C13 H27 1.089357

Solvation input

CPCM Dielectric -0.04166873Eh

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 -1676.49987559 Eh
Nuclear Repulsion 1308.63957152 Eh
Electronic Energy -2985.13944710 Eh
One Electron Energy -4912.45625085 Eh
Two Electron Energy 1927.31680375 Eh
Potential Energy -3348.35568600 Eh
Kinetic Energy 1671.85581041 Eh
Virial Ratio 2.00277779
Dispersion correction -0.013471737 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.67475 3.39424 1.71949
y 3.97755 -2.08709 1.89046
z -9.70434 8.63805 -1.06629
μ [Debye] 7.03828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.49987559 Eh
Final Single Point Energy -1676.51334732
CPCM Dielectric -0.04166873 Eh
Nuclear Repulsion 1308.63957152 Eh
Dispersion correction -0.013471737 Eh

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