GENERAL INFO

Title: Demeton-S-methyl_CONF291_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385350
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 2.068609
S1 C7 1.835866
S2 C9 1.818213
S2 C8 1.812188
P3 O5 1.596889
P3 O4 1.594699
P3 O6 1.481697
O4 C11 1.435555
O5 C12 1.431379
C7 H13 1.089615
C7 H14 1.088635
C7 C8 1.514625
C8 H15 1.089432
C8 H16 1.091147
C9 H17 1.090753
C9 H18 1.091427
C9 C10 1.516604
C10 H21 1.090347
C10 H20 1.090499
C10 H19 1.090520
C11 H23 1.089437
C11 H24 1.086166
C11 H22 1.089941
C12 H26 1.086899
C12 H27 1.090461
C12 H25 1.089591

Solvation input

CPCM Dielectric -0.02315228Eh

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 -1601.28865884 Eh
Nuclear Repulsion 1113.53530925 Eh
Electronic Energy -2714.82396809 Eh
One Electron Energy -4420.40861005 Eh
Two Electron Energy 1705.58464196 Eh
Potential Energy -3198.30737975 Eh
Kinetic Energy 1597.01872091 Eh
Virial Ratio 2.00267369
Dispersion correction -0.009555256 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.26807 12.48575 0.21768
y -0.04486 1.19287 1.14801
z -1.74575 1.78495 0.03920
μ [Debye] 2.97168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28865884 Eh
Final Single Point Energy -1601.2982141
CPCM Dielectric -0.02315228 Eh
Nuclear Repulsion 1113.53530925 Eh
Dispersion correction -0.009555256 Eh

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