GENERAL INFO

Title: Oxydemeton-methyl_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381858
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 1.819136
S1 C10 1.817223
S1 O6 1.515164
S2 C9 1.830398
S2 P3 2.077271
P3 O7 1.480546
P3 O4 1.587897
P3 O5 1.599691
O4 C12 1.432432
O5 C13 1.430356
C8 C9 1.511665
C8 H14 1.092914
C8 H15 1.091423
C9 H16 1.088341
C9 H17 1.089556
C10 H18 1.092165
C10 C11 1.515269
C10 H19 1.091918
C11 H21 1.090445
C11 H22 1.090006
C11 H20 1.089591
C12 H25 1.089843
C12 H23 1.089233
C12 H24 1.087171
C13 H27 1.090110
C13 H28 1.087302
C13 H26 1.091556

Solvation input

CPCM Dielectric -0.03939467Eh

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 -1676.50237230 Eh
Nuclear Repulsion 1329.32036140 Eh
Electronic Energy -3005.82273370 Eh
One Electron Energy -4955.69427994 Eh
Two Electron Energy 1949.87154624 Eh
Potential Energy -3348.38622576 Eh
Kinetic Energy 1671.88385347 Eh
Virial Ratio 2.00276246
Dispersion correction -0.011928947 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.36778 10.38845 -0.97933
y -2.65959 0.62112 -2.03847
z -3.63381 4.63603 1.00222
μ [Debye] 6.28749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.5023723 Eh
Final Single Point Energy -1676.51430124
CPCM Dielectric -0.03939467 Eh
Nuclear Repulsion 1329.3203614 Eh
Dispersion correction -0.011928947 Eh

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