GENERAL INFO

Title: Demeton-S-methyl_CONF107_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385305
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 2.082274
S1 C7 1.835616
S2 C8 1.818297
S2 C9 1.817168
P3 O5 1.596737
P3 O4 1.587737
P3 O6 1.480540
O4 C11 1.431385
O5 C12 1.432471
C7 H14 1.087794
C7 H13 1.089337
C7 C8 1.515573
C8 H15 1.089642
C8 H16 1.090856
C9 H17 1.091130
C9 C10 1.514914
C9 H18 1.091331
C10 H20 1.089528
C10 H19 1.091593
C10 H21 1.090205
C11 H24 1.086611
C11 H23 1.089260
C11 H22 1.090727
C12 H26 1.086233
C12 H27 1.091085
C12 H25 1.089425

Solvation input

CPCM Dielectric -0.03126464Eh

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 -1601.28042424 Eh
Nuclear Repulsion 1130.01917177 Eh
Electronic Energy -2731.29959600 Eh
One Electron Energy -4453.13282723 Eh
Two Electron Energy 1721.83323123 Eh
Potential Energy -3198.29859200 Eh
Kinetic Energy 1597.01816776 Eh
Virial Ratio 2.00266888
Dispersion correction -0.010525939 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.71490 11.55101 -0.16389
y 9.83989 -7.03101 2.80888
z -0.71294 1.23054 0.51760
μ [Debye] 7.27175

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28042424 Eh
Final Single Point Energy -1601.29095018
CPCM Dielectric -0.03126464 Eh
Nuclear Repulsion 1130.01917177 Eh
Dispersion correction -0.010525939 Eh

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