GENERAL INFO

Title: captafol_cis_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400463
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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 C17 1.765123
Cl2 C17 1.768100
Cl3 C18 1.761055
Cl4 C18 1.773765
S5 N8 1.685578
S5 C17 1.833668
O6 C13 1.198317
O7 C14 1.198672
N8 C14 1.397153
N8 C13 1.397534
C9 H19 1.092881
C9 C11 1.537172
C9 C10 1.535302
C9 C13 1.509144
C10 H20 1.092701
C10 C12 1.537070
C10 C14 1.509870
C11 C15 1.498709
C11 H22 1.094903
C11 H21 1.089903
C12 H23 1.094875
C12 H24 1.089817
C12 C16 1.499128
C15 C16 1.330408
C15 H25 1.083565
C16 H26 1.083385
C17 C18 1.534619
C18 H27 1.089160

Solvation input

CPCM Dielectric -0.02557841Eh

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 -2830.80303816 Eh
Nuclear Repulsion 2205.74048517 Eh
Electronic Energy -5036.54352333 Eh
One Electron Energy -8291.11324714 Eh
Two Electron Energy 3254.56972381 Eh
Potential Energy -5655.86641239 Eh
Kinetic Energy 2825.06337423 Eh
Virial Ratio 2.00203169
Dispersion correction -0.016275925 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.32277 -36.31936 2.00341
y 4.08869 -3.44021 0.64848
z 1.90676 -1.73022 0.17654
μ [Debye] 5.37116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80303816 Eh
Final Single Point Energy -2830.81931409
CPCM Dielectric -0.02557841 Eh
Nuclear Repulsion 2205.74048517 Eh
Dispersion correction -0.016275925 Eh

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