GENERAL INFO

Title: Dimethoate_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385025
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 C8 1.823998
S1 P3 2.077806
S2 P3 1.920701
P3 O4 1.604674
P3 O5 1.596491
O4 C10 1.432155
O5 C11 1.437254
O6 C9 1.226609
N7 C9 1.332835
N7 H15 1.008160
N7 C12 1.444687
C8 C9 1.516709
C8 H13 1.093276
C8 H14 1.087216
C10 H18 1.086604
C10 H17 1.089560
C10 H16 1.090848
C11 H20 1.089140
C11 H19 1.086246
C11 H21 1.090363
C12 H24 1.089892
C12 H22 1.090904
C12 H23 1.086281

Solvation input

CPCM Dielectric -0.03747923Eh

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 -1616.12366580 Eh
Nuclear Repulsion 1172.59816969 Eh
Electronic Energy -2788.72183549 Eh
One Electron Energy -4558.89166085 Eh
Two Electron Energy 1770.16982537 Eh
Potential Energy -3228.09324016 Eh
Kinetic Energy 1611.96957437 Eh
Virial Ratio 2.00257703
Dispersion correction -0.011542979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.94285 -4.58253 0.36031
y -9.81310 9.72311 -0.08999
z -7.26964 5.77509 -1.49454
μ [Debye] 3.91435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.1236658 Eh
Final Single Point Energy -1616.13520877
CPCM Dielectric -0.03747923 Eh
Nuclear Repulsion 1172.59816969 Eh
Dispersion correction -0.011542979 Eh

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