GENERAL INFO

Title: Dimethoate_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385031
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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 2.081227
S1 C8 1.818885
S2 P3 1.926215
P3 O5 1.598086
P3 O4 1.601065
O4 C10 1.432960
O5 C11 1.436339
O6 C9 1.225766
N7 C12 1.444412
N7 H15 1.008156
N7 C9 1.334194
C8 C9 1.514441
C8 H13 1.091189
C8 H14 1.089540
C10 H16 1.086457
C10 H17 1.090713
C10 H18 1.089284
C11 H21 1.086357
C11 H20 1.088872
C11 H19 1.089440
C12 H22 1.091408
C12 H23 1.085823
C12 H24 1.088761

Solvation input

CPCM Dielectric -0.03703322Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1616.12359392 Eh
Nuclear Repulsion 1175.49465532 Eh
Electronic Energy -2791.61824924 Eh
One Electron Energy -4565.16829374 Eh
Two Electron Energy 1773.55004450 Eh
Potential Energy -3228.10731558 Eh
Kinetic Energy 1611.98372165 Eh
Virial Ratio 2.00256818
Dispersion correction -0.011101973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.19791 -4.83360 -0.63569
y 4.75045 -2.93057 1.81988
z 5.43539 -5.28925 0.14615
μ [Debye] 4.91390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12359392 Eh
Final Single Point Energy -1616.13469589
CPCM Dielectric -0.03703322 Eh
Nuclear Repulsion 1175.49465532 Eh
Dispersion correction -0.011101973 Eh

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