GENERAL INFO

Title: Demeton-S-methyl_CONF169_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385375
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 2.077992
S1 C7 1.836617
S2 C8 1.812547
S2 C9 1.818387
P3 O4 1.594326
P3 O5 1.589388
P3 O6 1.478106
O4 C11 1.432094
O5 C12 1.429086
C7 H13 1.088917
C7 H14 1.089577
C7 C8 1.515647
C8 H16 1.089416
C8 H15 1.091504
C9 C10 1.517329
C9 H17 1.091481
C9 H18 1.090921
C10 H21 1.090442
C10 H19 1.090245
C10 H20 1.090367
C11 H23 1.087120
C11 H24 1.090159
C11 H22 1.090184
C12 H25 1.089586
C12 H27 1.087441
C12 H26 1.091327

Solvation input

CPCM Dielectric -0.02518319Eh

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 -1601.28908429 Eh
Nuclear Repulsion 1115.16756877 Eh
Electronic Energy -2716.45665306 Eh
One Electron Energy -4423.46926340 Eh
Two Electron Energy 1707.01261034 Eh
Potential Energy -3198.29511571 Eh
Kinetic Energy 1597.00603142 Eh
Virial Ratio 2.00268193
Dispersion correction -0.009619733 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.93296 13.09954 0.16658
y 6.62700 -4.09756 2.52945
z -0.47296 0.96982 0.49685
μ [Debye] 6.56588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28908429 Eh
Final Single Point Energy -1601.29870403
CPCM Dielectric -0.02518319 Eh
Nuclear Repulsion 1115.16756877 Eh
Dispersion correction -0.009619733 Eh

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