GENERAL INFO

Title: Demeton-S-methyl_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385260
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 C7 1.826582
S1 P3 2.073615
S2 C8 1.803577
S2 C9 1.817174
P3 O4 1.601445
P3 O5 1.595556
P3 O6 1.483171
O4 C11 1.436538
O5 C12 1.428900
C7 H13 1.091101
C7 H14 1.088574
C7 C8 1.515866
C8 H16 1.092772
C8 H15 1.090595
C9 H18 1.090959
C9 H17 1.089536
C9 C10 1.516845
C10 H19 1.090080
C10 H21 1.090098
C10 H20 1.090370
C11 H24 1.086420
C11 H23 1.090091
C11 H22 1.090106
C12 H25 1.090743
C12 H26 1.089353
C12 H27 1.087049

Solvation input

CPCM Dielectric -0.03025524Eh

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 -1601.27968157 Eh
Nuclear Repulsion 1198.54117841 Eh
Electronic Energy -2799.82085998 Eh
One Electron Energy -4591.04811585 Eh
Two Electron Energy 1791.22725587 Eh
Potential Energy -3198.30302751 Eh
Kinetic Energy 1597.02334595 Eh
Virial Ratio 2.00266517
Dispersion correction -0.012208805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.55937 5.99577 0.43640
y -5.75511 6.51128 0.75617
z -4.83334 4.17515 -0.65819
μ [Debye] 2.77911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27968157 Eh
Final Single Point Energy -1601.29189037
CPCM Dielectric -0.03025524 Eh
Nuclear Repulsion 1198.54117841 Eh
Dispersion correction -0.012208805 Eh

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