GENERAL INFO

Title: Demeton-S-methyl_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385314
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 2.078171
S1 C7 1.832000
S2 C8 1.816452
S2 C9 1.816438
P3 O5 1.591378
P3 O6 1.479028
P3 O4 1.595571
O4 C11 1.432939
O5 C12 1.430176
C7 H13 1.090773
C7 H14 1.090299
C7 C8 1.513837
C8 H15 1.088767
C8 H16 1.092014
C9 H17 1.091772
C9 C10 1.515128
C9 H18 1.091636
C10 H20 1.089770
C10 H21 1.092259
C10 H19 1.090235
C11 H23 1.087512
C11 H22 1.090669
C11 H24 1.089997
C12 H25 1.091531
C12 H26 1.087144
C12 H27 1.089803

Solvation input

CPCM Dielectric -0.02359892Eh

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 -1601.28633054 Eh
Nuclear Repulsion 1170.70371590 Eh
Electronic Energy -2771.99004644 Eh
One Electron Energy -4534.68377925 Eh
Two Electron Energy 1762.69373282 Eh
Potential Energy -3198.29313875 Eh
Kinetic Energy 1597.00680822 Eh
Virial Ratio 2.00267971
Dispersion correction -0.011792455 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.67898 6.13840 0.45942
y -3.98870 4.37380 0.38511
z 4.29865 -3.25023 1.04842
μ [Debye] 3.06975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28633054 Eh
Final Single Point Energy -1601.29812299
CPCM Dielectric -0.02359892 Eh
Nuclear Repulsion 1170.7037159 Eh
Dispersion correction -0.011792455 Eh

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