GENERAL INFO

Title: Dimethoate_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385033
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 1.822386
S1 P3 2.090249
S2 P3 1.917081
P3 O5 1.598549
P3 O4 1.596370
O4 C10 1.430800
O5 C11 1.429430
O6 C9 1.223369
N7 C12 1.442848
N7 H15 1.007414
N7 C9 1.333588
C8 H13 1.093653
C8 H14 1.088866
C8 C9 1.518504
C10 H16 1.090151
C10 H17 1.087211
C10 H18 1.090895
C11 H21 1.091350
C11 H20 1.090536
C11 H19 1.086936
C12 H23 1.090418
C12 H24 1.090874
C12 H22 1.086565

Solvation input

CPCM Dielectric -0.03057469Eh

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 -1616.12899353 Eh
Nuclear Repulsion 1166.78652641 Eh
Electronic Energy -2782.91551994 Eh
One Electron Energy -4546.93379810 Eh
Two Electron Energy 1764.01827815 Eh
Potential Energy -3228.10573990 Eh
Kinetic Energy 1611.97674637 Eh
Virial Ratio 2.00257587
Dispersion correction -0.011354574 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.56853 -5.73808 0.83045
y -0.68437 1.53499 0.85062
z -7.47338 7.67088 0.19750
μ [Debye] 3.06306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12899353 Eh
Final Single Point Energy -1616.14034811
CPCM Dielectric -0.03057469 Eh
Nuclear Repulsion 1166.78652641 Eh
Dispersion correction -0.011354574 Eh

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