GENERAL INFO

Title: Oxydemeton-methyl_CONF199_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381861
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 1.821747
S1 O6 1.513271
S1 C10 1.816105
S2 P3 2.085148
S2 C9 1.829779
P3 O7 1.477647
P3 O5 1.588528
P3 O4 1.592959
O4 C12 1.433205
O5 C13 1.429087
C8 H15 1.090148
C8 C9 1.514901
C8 H14 1.091673
C9 H16 1.090287
C9 H17 1.089572
C10 H19 1.092043
C10 C11 1.515632
C10 H18 1.091870
C11 H22 1.089895
C11 H20 1.089608
C11 H21 1.090458
C12 H24 1.087183
C12 H25 1.090169
C12 H23 1.090439
C13 H26 1.087211
C13 H28 1.091612
C13 H27 1.089785

Solvation input

CPCM Dielectric -0.03578698Eh

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 -1676.50519513 Eh
Nuclear Repulsion 1257.46444846 Eh
Electronic Energy -2933.96964359 Eh
One Electron Energy -4810.23377748 Eh
Two Electron Energy 1876.26413389 Eh
Potential Energy -3348.36964394 Eh
Kinetic Energy 1671.86444882 Eh
Virial Ratio 2.00277579
Dispersion correction -0.010818247 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.68582 9.34204 1.65622
y -8.18676 6.49280 -1.69396
z -0.94880 1.10146 0.15266
μ [Debye] 6.03423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50519513 Eh
Final Single Point Energy -1676.51601337
CPCM Dielectric -0.03578698 Eh
Nuclear Repulsion 1257.46444846 Eh
Dispersion correction -0.010818247 Eh

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