GENERAL INFO

Title: Ethiofencarb_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384257
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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 C6 1.822038
S1 C11 1.813878
O2 C14 1.355699
O2 C7 1.376794
O3 C14 1.211713
N4 H27 1.008269
N4 C14 1.334245
N4 C15 1.442740
C5 C8 1.392961
C5 C6 1.495756
C5 C7 1.392387
C6 H16 1.091588
C6 H17 1.090446
C7 C9 1.383932
C8 H18 1.083676
C8 C10 1.387386
C9 H19 1.083090
C9 C12 1.387373
C10 H22 1.082187
C10 C12 1.386937
C11 H21 1.091838
C11 H20 1.092113
C11 C13 1.515474
C12 H23 1.082082
C13 H26 1.092069
C13 H24 1.090022
C13 H25 1.090576
C15 H29 1.086318
C15 H28 1.090440
C15 H30 1.090794

Solvation input

CPCM Dielectric -0.02726303Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1031.71455614 Eh
Nuclear Repulsion 1118.67162075 Eh
Electronic Energy -2150.38617689 Eh
One Electron Energy -3633.49314932 Eh
Two Electron Energy 1483.10697243 Eh
Potential Energy -2059.93862958 Eh
Kinetic Energy 1028.22407344 Eh
Virial Ratio 2.00339467
Dispersion correction -0.012840414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.27500 4.36256 0.08756
y 6.09328 -5.43603 0.65725
z -0.50486 1.22238 0.71751
μ [Debye] 2.48326

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71455614 Eh
Final Single Point Energy -1031.72739656
CPCM Dielectric -0.02726303 Eh
Nuclear Repulsion 1118.67162075 Eh
Dispersion correction -0.012840414 Eh

Report data Creative Commons License
This HTML file Creative Commons License