GENERAL INFO

Title: Dimethoate_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385041
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 2.092271
S1 C8 1.815713
S2 P3 1.921710
P3 O5 1.597106
P3 O4 1.601926
O4 C10 1.430450
O5 C11 1.435728
O6 C9 1.223685
N7 H15 1.007456
N7 C9 1.332483
N7 C12 1.443581
C8 H13 1.093663
C8 C9 1.518433
C8 H14 1.088992
C10 H17 1.087168
C10 H18 1.091462
C10 H16 1.090046
C11 H21 1.086957
C11 H20 1.089833
C11 H19 1.090363
C12 H23 1.090378
C12 H22 1.090638
C12 H24 1.086507

Solvation input

CPCM Dielectric -0.02794504Eh

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 -1616.12740165 Eh
Nuclear Repulsion 1160.93066665 Eh
Electronic Energy -2777.05806829 Eh
One Electron Energy -4535.69364502 Eh
Two Electron Energy 1758.63557672 Eh
Potential Energy -3228.10272409 Eh
Kinetic Energy 1611.97532245 Eh
Virial Ratio 2.00257577
Dispersion correction -0.010117249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.21337 -4.30436 -1.09099
y -1.01273 -0.79822 -1.81095
z 6.02356 -4.54738 1.47619
μ [Debye] 6.55416

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12740165 Eh
Final Single Point Energy -1616.13751889
CPCM Dielectric -0.02794504 Eh
Nuclear Repulsion 1160.93066665 Eh
Dispersion correction -0.010117249 Eh

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