GENERAL INFO

Title: Oxydemeton-methyl_CONF323_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381841
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 1.820152
S1 O6 1.515442
S1 C10 1.814455
S2 P3 2.081593
S2 C9 1.830272
P3 O4 1.592675
P3 O5 1.593601
P3 O7 1.480601
O4 C12 1.436060
O5 C13 1.433394
C8 H15 1.090759
C8 C9 1.516449
C8 H14 1.091459
C9 H17 1.088700
C9 H16 1.090152
C10 H19 1.091235
C10 H18 1.092132
C10 C11 1.516515
C11 H22 1.090591
C11 H21 1.089583
C11 H20 1.089908
C12 H25 1.087601
C12 H23 1.090028
C12 H24 1.089964
C13 H28 1.087219
C13 H26 1.091350
C13 H27 1.089792

Solvation input

CPCM Dielectric -0.03835362Eh

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 -1676.50178704 Eh
Nuclear Repulsion 1290.24317609 Eh
Electronic Energy -2966.74496313 Eh
One Electron Energy -4876.20679078 Eh
Two Electron Energy 1909.46182765 Eh
Potential Energy -3348.36464428 Eh
Kinetic Energy 1671.86285724 Eh
Virial Ratio 2.00277471
Dispersion correction -0.012441691 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.28732 11.17595 -1.11137
y -2.28100 2.04353 -0.23747
z -1.60609 3.91853 2.31244
μ [Debye] 6.54921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50178704 Eh
Final Single Point Energy -1676.51422874
CPCM Dielectric -0.03835362 Eh
Nuclear Repulsion 1290.24317609 Eh
Dispersion correction -0.012441691 Eh

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