GENERAL INFO

Title: Demeton-S-methyl_CONF83_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385319
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 2.077954
S1 C7 1.837706
S2 C8 1.813624
S2 C9 1.818501
P3 O4 1.595536
P3 O6 1.478978
P3 O5 1.590019
O4 C11 1.433259
O5 C12 1.430071
C7 H13 1.089287
C7 H14 1.090149
C7 C8 1.514850
C8 H16 1.089342
C8 H15 1.090962
C9 C10 1.515520
C9 H17 1.091529
C9 H18 1.091453
C10 H20 1.092075
C10 H21 1.089883
C10 H19 1.090644
C11 H24 1.090540
C11 H23 1.090132
C11 H22 1.087148
C12 H27 1.091301
C12 H25 1.087222
C12 H26 1.089671

Solvation input

CPCM Dielectric -0.02572897Eh

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 -1601.28896955 Eh
Nuclear Repulsion 1122.02094098 Eh
Electronic Energy -2723.30991054 Eh
One Electron Energy -4437.12353599 Eh
Two Electron Energy 1713.81362546 Eh
Potential Energy -3198.28785736 Eh
Kinetic Energy 1596.99888780 Eh
Virial Ratio 2.00268634
Dispersion correction -0.010001621 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.07310 12.14972 0.07662
y 6.21656 -3.91049 2.30607
z 4.62387 -3.34129 1.28258
μ [Debye] 6.70998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28896955 Eh
Final Single Point Energy -1601.29897117
CPCM Dielectric -0.02572897 Eh
Nuclear Repulsion 1122.02094098 Eh
Dispersion correction -0.010001621 Eh

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