GENERAL INFO

Title: Oxydemeton-methyl_CONF330_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381776
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 1.813990
S1 C8 1.813267
S1 O6 1.518488
S2 P3 2.070963
S2 C9 1.831251
P3 O7 1.483626
P3 O5 1.592735
P3 O4 1.594067
O4 C12 1.435720
O5 C13 1.436883
C8 C9 1.513837
C8 H14 1.092648
C8 H15 1.090422
C9 H17 1.088352
C9 H16 1.089829
C10 C11 1.515464
C10 H18 1.092330
C10 H19 1.091505
C11 H20 1.089891
C11 H22 1.088946
C11 H21 1.089307
C12 H23 1.089867
C12 H25 1.088740
C12 H24 1.085750
C13 H28 1.088396
C13 H26 1.089045
C13 H27 1.086285

Solvation input

CPCM Dielectric -0.04748601Eh

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 -1676.50039297 Eh
Nuclear Repulsion 1325.70652423 Eh
Electronic Energy -3002.20691719 Eh
One Electron Energy -4946.97200806 Eh
Two Electron Energy 1944.76509087 Eh
Potential Energy -3348.40062814 Eh
Kinetic Energy 1671.90023518 Eh
Virial Ratio 2.00275145
Dispersion correction -0.012522111 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.73475 9.30362 0.56886
y 1.23527 -1.35582 -0.12055
z -9.38092 7.19438 -2.18654
μ [Debye] 5.75093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50039297 Eh
Final Single Point Energy -1676.51291508
CPCM Dielectric -0.04748601 Eh
Nuclear Repulsion 1325.70652423 Eh
Dispersion correction -0.012522111 Eh

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