GENERAL INFO

Title: Dimethoate_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385040
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 2.095320
S1 C8 1.818226
S2 P3 1.920690
P3 O4 1.600853
P3 O5 1.593433
O4 C10 1.431766
O5 C11 1.433867
O6 C9 1.222713
N7 H15 1.007487
N7 C12 1.443006
N7 C9 1.334911
C8 C9 1.517729
C8 H13 1.091777
C8 H14 1.090106
C10 H18 1.089994
C10 H17 1.091181
C10 H16 1.086891
C11 H19 1.086859
C11 H20 1.090343
C11 H21 1.089347
C12 H23 1.088936
C12 H22 1.086364
C12 H24 1.091583

Solvation input

CPCM Dielectric -0.02716244Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1616.12768510 Eh
Nuclear Repulsion 1178.17797803 Eh
Electronic Energy -2794.30566313 Eh
One Electron Energy -4570.59858031 Eh
Two Electron Energy 1776.29291718 Eh
Potential Energy -3228.10004351 Eh
Kinetic Energy 1611.97235841 Eh
Virial Ratio 2.00257779
Dispersion correction -0.011235057 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.74678 -5.11964 -0.37286
y -0.63815 0.90611 0.26797
z 3.60123 -4.00924 -0.40801
μ [Debye] 1.56130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.1276851 Eh
Final Single Point Energy -1616.13892016
CPCM Dielectric -0.02716244 Eh
Nuclear Repulsion 1178.17797803 Eh
Dispersion correction -0.011235057 Eh

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