GENERAL INFO

Title: Demeton-S-methyl_CONF131_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385381
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 2.080684
S1 C7 1.837103
S2 C9 1.824138
S2 C8 1.814439
P3 O4 1.594433
P3 O5 1.589620
P3 O6 1.477396
O4 C11 1.432496
O5 C12 1.427915
C7 H13 1.089283
C7 C8 1.514504
C7 H14 1.089876
C8 H16 1.090140
C8 H15 1.091165
C9 H18 1.091654
C9 C10 1.516682
C9 H17 1.091133
C10 H20 1.089888
C10 H19 1.092368
C10 H21 1.090229
C11 H22 1.090149
C11 H24 1.087432
C11 H23 1.090520
C12 H26 1.087444
C12 H27 1.089827
C12 H25 1.091613

Solvation input

CPCM Dielectric -0.02584596Eh

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 -1601.28763283 Eh
Nuclear Repulsion 1123.97136896 Eh
Electronic Energy -2725.25900179 Eh
One Electron Energy -4441.00972358 Eh
Two Electron Energy 1715.75072179 Eh
Potential Energy -3198.28607298 Eh
Kinetic Energy 1596.99844016 Eh
Virial Ratio 2.00268578
Dispersion correction -0.010156748 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.04306 10.33181 0.28876
y 8.11198 -5.47473 2.63725
z -4.16320 4.00753 -0.15567
μ [Debye] 6.75503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28763283 Eh
Final Single Point Energy -1601.29778958
CPCM Dielectric -0.02584596 Eh
Nuclear Repulsion 1123.97136896 Eh
Dispersion correction -0.010156748 Eh

Report data Creative Commons License
This HTML file Creative Commons License