GENERAL INFO

Title: Dimethoate_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385035
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 1.824441
S1 P3 2.078759
S2 P3 1.920806
P3 O4 1.603982
P3 O5 1.595850
O4 C10 1.429271
O5 C11 1.434874
O6 C9 1.222184
N7 C9 1.334704
N7 H15 1.007124
N7 C12 1.442249
C8 C9 1.518483
C8 H13 1.093630
C8 H14 1.087539
C10 H18 1.087018
C10 H17 1.089958
C10 H16 1.090773
C11 H20 1.089529
C11 H19 1.086946
C11 H21 1.090912
C12 H24 1.088497
C12 H22 1.090978
C12 H23 1.085843

Solvation input

CPCM Dielectric -0.03047255Eh

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 -1616.12757702 Eh
Nuclear Repulsion 1171.31008351 Eh
Electronic Energy -2787.43766053 Eh
One Electron Energy -4556.31068530 Eh
Two Electron Energy 1768.87302477 Eh
Potential Energy -3228.10543971 Eh
Kinetic Energy 1611.97786269 Eh
Virial Ratio 2.00257430
Dispersion correction -0.011486259 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.08884 -4.61105 0.47779
y -9.96173 9.79690 -0.16483
z -7.24050 5.85722 -1.38328
μ [Debye] 3.74338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12757702 Eh
Final Single Point Energy -1616.13906328
CPCM Dielectric -0.03047255 Eh
Nuclear Repulsion 1171.31008351 Eh
Dispersion correction -0.011486259 Eh

Report data Creative Commons License
This HTML file Creative Commons License