GENERAL INFO

Title: captafol_cis_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400469
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 1.768966
Cl2 C17 1.763227
Cl3 C18 1.763423
Cl4 C18 1.770079
S5 N8 1.686529
S5 C17 1.826916
O6 C13 1.198074
O7 C14 1.200096
N8 C14 1.394864
N8 C13 1.400031
C9 H19 1.092053
C9 C11 1.539775
C9 C10 1.535777
C9 C13 1.508685
C10 H20 1.093363
C10 C12 1.534088
C10 C14 1.508746
C11 C15 1.498792
C11 H21 1.089743
C11 H22 1.094422
C12 H23 1.094599
C12 C16 1.498992
C12 H24 1.089536
C15 C16 1.330611
C15 H25 1.083263
C16 H26 1.083235
C17 C18 1.537007
C18 H27 1.088369

Solvation input

CPCM Dielectric -0.02533843Eh

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 -2830.80485061 Eh
Nuclear Repulsion 2181.22467781 Eh
Electronic Energy -5012.02952842 Eh
One Electron Energy -8241.53510771 Eh
Two Electron Energy 3229.50557929 Eh
Potential Energy -5655.87387678 Eh
Kinetic Energy 2825.06902617 Eh
Virial Ratio 2.00203033
Dispersion correction -0.015864712 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 43.18395 -40.92477 2.25918
y 6.37907 -5.76809 0.61098
z 2.63137 -1.27986 1.35151
μ [Debye] 6.86934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80485061 Eh
Final Single Point Energy -2830.82071533
CPCM Dielectric -0.02533843 Eh
Nuclear Repulsion 2181.22467781 Eh
Dispersion correction -0.015864712 Eh

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