GENERAL INFO

Title: Dimethoate_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385037
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 1.826843
S1 P3 2.077284
S2 P3 1.920424
P3 O5 1.595062
P3 O4 1.605204
O4 C10 1.429341
O5 C11 1.435483
O6 C9 1.222466
N7 C9 1.336055
N7 H15 1.007968
N7 C12 1.442909
C8 C9 1.518555
C8 H14 1.087336
C8 H13 1.093390
C10 H16 1.090636
C10 H18 1.091575
C10 H17 1.087094
C11 H20 1.091190
C11 H21 1.086968
C11 H19 1.089401
C12 H23 1.089863
C12 H24 1.092466
C12 H22 1.087229

Solvation input

CPCM Dielectric -0.03191895Eh

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 -1616.12718119 Eh
Nuclear Repulsion 1175.78665080 Eh
Electronic Energy -2791.91383198 Eh
One Electron Energy -4565.52440373 Eh
Two Electron Energy 1773.61057175 Eh
Potential Energy -3228.08577664 Eh
Kinetic Energy 1611.95859545 Eh
Virial Ratio 2.00258604
Dispersion correction -0.011700694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.32995 -5.49709 0.83286
y -12.02191 11.29125 -0.73065
z -4.31521 2.66931 -1.64590
μ [Debye] 5.04307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12718119 Eh
Final Single Point Energy -1616.13888188
CPCM Dielectric -0.03191895 Eh
Nuclear Repulsion 1175.7866508 Eh
Dispersion correction -0.011700694 Eh

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