GENERAL INFO

Title: Demeton-S-methyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385281
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 2.078562
S1 C7 1.833210
S2 C8 1.813442
S2 C9 1.819532
P3 O5 1.589323
P3 O6 1.480739
P3 O4 1.593540
O4 C11 1.435016
O5 C12 1.431150
C7 H14 1.088335
C7 H13 1.090167
C7 C8 1.514799
C8 H15 1.090009
C8 H16 1.090701
C9 H17 1.090553
C9 H18 1.091463
C9 C10 1.514928
C10 H20 1.091407
C10 H19 1.089480
C10 H21 1.089520
C11 H23 1.086456
C11 H24 1.089722
C11 H22 1.089892
C12 H27 1.089120
C12 H26 1.086544
C12 H25 1.091031

Solvation input

CPCM Dielectric -0.02791949Eh

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 -1601.28299548 Eh
Nuclear Repulsion 1153.02175104 Eh
Electronic Energy -2754.30474652 Eh
One Electron Energy -4499.25547796 Eh
Two Electron Energy 1744.95073144 Eh
Potential Energy -3198.29009200 Eh
Kinetic Energy 1597.00709652 Eh
Virial Ratio 2.00267745
Dispersion correction -0.011328550 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.82244 6.05220 1.22976
y -3.18621 4.20100 1.01479
z -1.04304 1.57263 0.52959
μ [Debye] 4.27036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28299548 Eh
Final Single Point Energy -1601.29432403
CPCM Dielectric -0.02791949 Eh
Nuclear Repulsion 1153.02175104 Eh
Dispersion correction -0.011328550 Eh

Report data Creative Commons License
This HTML file Creative Commons License