GENERAL INFO

Title: captan_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400402
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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
Cl1 C16 1.760913
Cl2 C16 1.768977
Cl3 C16 1.760914
S4 N7 1.684952
S4 C16 1.813856
O5 C12 1.198081
O6 C13 1.198082
N7 C12 1.400129
N7 C13 1.400139
C8 H17 1.092347
C8 C10 1.538650
C8 C9 1.535783
C8 C12 1.508633
C9 H18 1.092350
C9 C11 1.538636
C9 C13 1.508640
C10 C14 1.498583
C10 H19 1.089615
C10 H20 1.094609
C11 C15 1.498585
C11 H22 1.089614
C11 H21 1.094610
C14 C15 1.330551
C14 H23 1.083222
C15 H24 1.083221

Solvation input

CPCM Dielectric -0.02213885Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2331.87308689 Eh
Nuclear Repulsion 1751.18129959 Eh
Electronic Energy -4083.05438649 Eh
One Electron Energy -6695.68719599 Eh
Two Electron Energy 2612.63280951 Eh
Potential Energy -4658.84751615 Eh
Kinetic Energy 2326.97442926 Eh
Virial Ratio 2.00210516
Dispersion correction -0.014448024 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.24994 -30.21541 2.03453
y -0.00835 0.00756 -0.00079
z -3.30419 2.88732 -0.41688
μ [Debye] 5.27881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87308689 Eh
Final Single Point Energy -2331.88753492
CPCM Dielectric -0.02213885 Eh
Nuclear Repulsion 1751.18129959 Eh
Dispersion correction -0.014448024 Eh

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