GENERAL INFO

Title: Oxydemeton-methyl_CONF177_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381864
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 1.515353
S1 C10 1.814369
S1 C8 1.823887
S2 P3 2.080412
S2 C9 1.835436
P3 O7 1.477513
P3 O4 1.585846
P3 O5 1.593670
O4 C12 1.431272
O5 C13 1.432054
C8 H15 1.091772
C8 C9 1.511497
C8 H14 1.092328
C9 H17 1.088359
C9 H16 1.089218
C10 H18 1.092104
C10 C11 1.515532
C10 H19 1.092293
C11 H20 1.090438
C11 H21 1.089883
C11 H22 1.089815
C12 H24 1.089061
C12 H23 1.087807
C12 H25 1.090206
C13 H27 1.087239
C13 H26 1.089796
C13 H28 1.090670

Solvation input

CPCM Dielectric -0.03853297Eh

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 -1676.50358952 Eh
Nuclear Repulsion 1292.54740023 Eh
Electronic Energy -2969.05098975 Eh
One Electron Energy -4880.95869463 Eh
Two Electron Energy 1911.90770489 Eh
Potential Energy -3348.37914684 Eh
Kinetic Energy 1671.87555732 Eh
Virial Ratio 2.00276817
Dispersion correction -0.011503369 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.26132 12.82690 -1.43441
y -5.74891 2.90638 -2.84252
z -3.90182 3.59537 -0.30645
μ [Debye] 8.13034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50358952 Eh
Final Single Point Energy -1676.51509289
CPCM Dielectric -0.03853297 Eh
Nuclear Repulsion 1292.54740023 Eh
Dispersion correction -0.011503369 Eh

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