GENERAL INFO

Title: Demeton-S-methyl_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385270
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 2.073165
S1 C7 1.827335
S2 C8 1.815645
S2 C9 1.815323
P3 O4 1.595595
P3 O5 1.591639
P3 O6 1.480895
O4 C11 1.434324
O5 C12 1.432795
C7 H14 1.088994
C7 H13 1.090587
C7 C8 1.515190
C8 H16 1.090716
C8 H15 1.091094
C9 H18 1.091696
C9 H17 1.091127
C9 C10 1.514991
C10 H20 1.090043
C10 H19 1.091460
C10 H21 1.089589
C11 H24 1.089458
C11 H22 1.089853
C11 H23 1.086313
C12 H27 1.089706
C12 H26 1.086596
C12 H25 1.090212

Solvation input

CPCM Dielectric -0.02873008Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28032006 Eh
Nuclear Repulsion 1178.60477299 Eh
Electronic Energy -2779.88509305 Eh
One Electron Energy -4550.56203663 Eh
Two Electron Energy 1770.67694359 Eh
Potential Energy -3198.30730826 Eh
Kinetic Energy 1597.02698820 Eh
Virial Ratio 2.00266328
Dispersion correction -0.011785156 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.58110 9.59779 0.01669
y -3.88628 4.47764 0.59136
z -5.85281 4.91216 -0.94065
μ [Debye] 2.82449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28032006 Eh
Final Single Point Energy -1601.29210522
CPCM Dielectric -0.02873008 Eh
Nuclear Repulsion 1178.60477299 Eh
Dispersion correction -0.011785156 Eh

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