GENERAL INFO

Title: Oxydemeton-methyl_CONF105_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381871
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 1.513478
S1 C8 1.824210
S1 C10 1.819853
S2 P3 2.088173
S2 C9 1.826998
P3 O7 1.478120
P3 O5 1.592599
P3 O4 1.588734
O4 C12 1.429599
O5 C13 1.432570
C8 H15 1.091534
C8 H14 1.091325
C8 C9 1.514518
C9 H16 1.088117
C9 H17 1.090932
C10 H19 1.092170
C10 H18 1.091499
C10 C11 1.514624
C11 H21 1.088509
C11 H22 1.090243
C11 H20 1.089840
C12 H24 1.091186
C12 H23 1.087063
C12 H25 1.089299
C13 H27 1.086501
C13 H28 1.090174
C13 H26 1.089577

Solvation input

CPCM Dielectric -0.03700520Eh

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 -1676.50363974 Eh
Nuclear Repulsion 1281.19740673 Eh
Electronic Energy -2957.70104646 Eh
One Electron Energy -4857.31765814 Eh
Two Electron Energy 1899.61661168 Eh
Potential Energy -3348.37114416 Eh
Kinetic Energy 1671.86750443 Eh
Virial Ratio 2.00277303
Dispersion correction -0.011820802 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.85157 6.53271 1.68114
y 1.74113 0.11765 1.85877
z -2.41685 3.83637 1.41953
μ [Debye] 7.32123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50363974 Eh
Final Single Point Energy -1676.51546054
CPCM Dielectric -0.0370052 Eh
Nuclear Repulsion 1281.19740673 Eh
Dispersion correction -0.011820802 Eh

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