GENERAL INFO

Title: captafol_cis_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400466
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 1.768347
Cl2 C17 1.760470
Cl3 C18 1.765443
Cl4 C18 1.768503
S5 N8 1.680773
S5 C17 1.836682
O6 C13 1.197203
O7 C14 1.199041
N8 C14 1.401086
N8 C13 1.406611
C9 C11 1.539751
C9 H19 1.089421
C9 C10 1.532068
C9 C13 1.504504
C10 H20 1.097552
C10 C12 1.522950
C10 C14 1.506894
C11 C15 1.494256
C11 H22 1.090993
C11 H21 1.096513
C12 H23 1.092924
C12 C16 1.492415
C12 H24 1.093637
C15 C16 1.327487
C15 H25 1.084278
C16 H26 1.084563
C17 C18 1.537208
C18 H27 1.088438

Solvation input

CPCM Dielectric -0.02505975Eh

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 -2830.80235790 Eh
Nuclear Repulsion 2163.59626543 Eh
Electronic Energy -4994.39862332 Eh
One Electron Energy -8205.91973352 Eh
Two Electron Energy 3211.52111020 Eh
Potential Energy -5655.86422022 Eh
Kinetic Energy 2825.06186232 Eh
Virial Ratio 2.00203199
Dispersion correction -0.015519025 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 43.77765 -41.59063 2.18702
y 7.19344 -6.50475 0.68870
z 1.32417 -0.29717 1.02701
μ [Debye] 6.38599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.8023579 Eh
Final Single Point Energy -2830.81787692
CPCM Dielectric -0.02505975 Eh
Nuclear Repulsion 2163.59626543 Eh
Dispersion correction -0.015519025 Eh

Report data Creative Commons License
This HTML file Creative Commons License