GENERAL INFO

Title: Ethiofencarb_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384240
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 1.819445
S1 C11 1.813997
O2 C7 1.377177
O2 C14 1.356328
O3 C14 1.211568
N4 H27 1.007816
N4 C14 1.334403
N4 C15 1.442695
C5 C6 1.496539
C5 C8 1.392757
C5 C7 1.391939
C6 H16 1.091506
C6 H17 1.091207
C7 C9 1.383977
C8 C10 1.387511
C8 H18 1.083562
C9 H19 1.083032
C9 C12 1.387372
C10 H22 1.082174
C10 C12 1.386787
C11 H21 1.091462
C11 H20 1.091946
C11 C13 1.517614
C12 H23 1.082112
C13 H26 1.090603
C13 H25 1.090676
C13 H24 1.090524
C15 H28 1.090768
C15 H30 1.090637
C15 H29 1.086453

Solvation input

CPCM Dielectric -0.02709867Eh

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 -1031.71461863 Eh
Nuclear Repulsion 1111.85424594 Eh
Electronic Energy -2143.56886457 Eh
One Electron Energy -3619.94257543 Eh
Two Electron Energy 1476.37371086 Eh
Potential Energy -2059.93991310 Eh
Kinetic Energy 1028.22529447 Eh
Virial Ratio 2.00339354
Dispersion correction -0.012127511 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.40566 2.49688 0.09121
y 7.05065 -6.33328 0.71737
z 2.16675 -1.50982 0.65693
μ [Debye] 2.48329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71461863 Eh
Final Single Point Energy -1031.72674615
CPCM Dielectric -0.02709867 Eh
Nuclear Repulsion 1111.85424594 Eh
Dispersion correction -0.012127511 Eh

Report data Creative Commons License
This HTML file Creative Commons License