GENERAL INFO

Title: Dimethoate_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385024
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 1.821324
S1 P3 2.072274
S2 P3 1.921804
P3 O4 1.605792
P3 O5 1.597180
O4 C10 1.431824
O5 C11 1.436339
O6 C9 1.226128
N7 C9 1.333245
N7 H15 1.007302
N7 C12 1.444790
C8 C9 1.515414
C8 H14 1.088207
C8 H13 1.092659
C10 H16 1.090743
C10 H18 1.086622
C10 H17 1.089365
C11 H19 1.086182
C11 H20 1.089084
C11 H21 1.090394
C12 H23 1.085608
C12 H22 1.091145
C12 H24 1.088719

Solvation input

CPCM Dielectric -0.04038913Eh

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 -1616.12560449 Eh
Nuclear Repulsion 1172.40356160 Eh
Electronic Energy -2788.52916610 Eh
One Electron Energy -4559.06385014 Eh
Two Electron Energy 1770.53468404 Eh
Potential Energy -3228.09200361 Eh
Kinetic Energy 1611.96639912 Eh
Virial Ratio 2.00258021
Dispersion correction -0.011290304 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.39667 -8.82951 2.56716
y -3.23837 4.52465 1.28628
z 12.22827 -9.93123 2.29704
μ [Debye] 9.34649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12560449 Eh
Final Single Point Energy -1616.1368948
CPCM Dielectric -0.04038913 Eh
Nuclear Repulsion 1172.4035616 Eh
Dispersion correction -0.011290304 Eh

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