GENERAL INFO

Title: Ethiofencarb_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384255
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 1.822552
S1 C11 1.814832
O2 C14 1.356122
O2 C7 1.377370
O3 C14 1.211535
N4 H27 1.006594
N4 C14 1.333905
N4 C15 1.443055
C5 C8 1.393036
C5 C6 1.495704
C5 C7 1.392575
C6 H16 1.091764
C6 H17 1.090716
C7 C9 1.383579
C8 H18 1.083728
C8 C10 1.387476
C9 H19 1.083032
C9 C12 1.387290
C10 H22 1.082220
C10 C12 1.387013
C11 H21 1.091839
C11 H20 1.092012
C11 C13 1.515777
C12 H23 1.082095
C13 H26 1.092106
C13 H24 1.090014
C13 H25 1.090511
C15 H28 1.086683
C15 H30 1.090453
C15 H29 1.091266

Solvation input

CPCM Dielectric -0.02726276Eh

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 -1031.71465028 Eh
Nuclear Repulsion 1120.04311665 Eh
Electronic Energy -2151.75776693 Eh
One Electron Energy -3636.24503897 Eh
Two Electron Energy 1484.48727205 Eh
Potential Energy -2059.93736877 Eh
Kinetic Energy 1028.22271849 Eh
Virial Ratio 2.00339609
Dispersion correction -0.012899748 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.21076 4.29011 0.07935
y 6.30022 -5.65533 0.64489
z -0.79916 1.51789 0.71873
μ [Debye] 2.46273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71465028 Eh
Final Single Point Energy -1031.72755002
CPCM Dielectric -0.02726276 Eh
Nuclear Repulsion 1120.04311665 Eh
Dispersion correction -0.012899748 Eh

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