GENERAL INFO

Title: Oxydemeton-methyl_CONF372_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381829
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 1.815505
S1 O6 1.515561
S1 C8 1.820441
S2 P3 2.072670
S2 C9 1.832829
P3 O4 1.594208
P3 O7 1.477791
P3 O5 1.590267
O4 C12 1.431705
O5 C13 1.432831
C8 C9 1.513864
C8 H15 1.090651
C8 H14 1.092263
C9 H16 1.089097
C9 H17 1.088681
C10 H18 1.092015
C10 H19 1.091954
C10 C11 1.517570
C11 H22 1.089335
C11 H21 1.090947
C11 H20 1.090074
C12 H24 1.087358
C12 H23 1.091146
C12 H25 1.090402
C13 H26 1.087307
C13 H28 1.090851
C13 H27 1.090074

Solvation input

CPCM Dielectric -0.03942234Eh

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 -1676.50460833 Eh
Nuclear Repulsion 1296.82622253 Eh
Electronic Energy -2973.33083086 Eh
One Electron Energy -4889.13141821 Eh
Two Electron Energy 1915.80058735 Eh
Potential Energy -3348.38229217 Eh
Kinetic Energy 1671.87768384 Eh
Virial Ratio 2.00276750
Dispersion correction -0.012058989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.53527 12.45347 -2.08180
y -6.85617 4.42790 -2.42827
z 6.06878 -4.65536 1.41342
μ [Debye] 8.88836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50460833 Eh
Final Single Point Energy -1676.51666732
CPCM Dielectric -0.03942234 Eh
Nuclear Repulsion 1296.82622253 Eh
Dispersion correction -0.012058989 Eh

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