GENERAL INFO

Title: Demeton-S-methyl_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385262
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 2.080536
S1 C7 1.833751
S2 C9 1.822884
S2 C8 1.812765
P3 O5 1.590262
P3 O4 1.594041
P3 O6 1.482897
O4 C11 1.434863
O5 C12 1.433526
C7 H14 1.085769
C7 H13 1.089596
C7 C8 1.516614
C8 H15 1.090462
C8 H16 1.090559
C9 C10 1.516700
C9 H18 1.091410
C9 H17 1.090783
C10 H20 1.088988
C10 H21 1.089638
C10 H19 1.091791
C11 H23 1.086503
C11 H24 1.089390
C11 H22 1.089840
C12 H26 1.090978
C12 H27 1.086676
C12 H25 1.088969

Solvation input

CPCM Dielectric -0.02734696Eh

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 -1601.28077230 Eh
Nuclear Repulsion 1155.94618567 Eh
Electronic Energy -2757.22695797 Eh
One Electron Energy -4505.20215087 Eh
Two Electron Energy 1747.97519290 Eh
Potential Energy -3198.28945729 Eh
Kinetic Energy 1597.00868499 Eh
Virial Ratio 2.00267506
Dispersion correction -0.011367041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.08682 6.51621 1.42939
y -2.94455 3.88367 0.93913
z 0.91738 -0.37456 0.54283
μ [Debye] 4.56094

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2807723 Eh
Final Single Point Energy -1601.29213934
CPCM Dielectric -0.02734696 Eh
Nuclear Repulsion 1155.94618567 Eh
Dispersion correction -0.011367041 Eh

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