GENERAL INFO

Title: Demeton-S-methyl_CONF185_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385372
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 P3 2.088683
S1 C7 1.835109
S2 C8 1.813161
S2 C9 1.818720
P3 O4 1.589149
P3 O6 1.478420
P3 O5 1.597104
O4 C11 1.429581
O5 C12 1.430947
C7 H14 1.087851
C7 C8 1.515418
C7 H13 1.090635
C8 H15 1.090494
C8 H16 1.091655
C9 C10 1.517054
C9 H18 1.091641
C9 H17 1.090909
C10 H21 1.090786
C10 H20 1.090434
C10 H19 1.090541
C11 H22 1.089819
C11 H24 1.091996
C11 H23 1.087226
C12 H25 1.087905
C12 H26 1.092152
C12 H27 1.090595

Solvation input

CPCM Dielectric -0.02541691Eh

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 -1601.28814772 Eh
Nuclear Repulsion 1119.13370293 Eh
Electronic Energy -2720.42185065 Eh
One Electron Energy -4431.30005073 Eh
Two Electron Energy 1710.87820008 Eh
Potential Energy -3198.27747924 Eh
Kinetic Energy 1596.98933151 Eh
Virial Ratio 2.00269183
Dispersion correction -0.009915909 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.55597 13.57947 0.02350
y 7.43344 -4.79975 2.63369
z -2.87533 3.11689 0.24155
μ [Debye] 6.72266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28814772 Eh
Final Single Point Energy -1601.29806363
CPCM Dielectric -0.02541691 Eh
Nuclear Repulsion 1119.13370293 Eh
Dispersion correction -0.009915909 Eh

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