GENERAL INFO

Title: captafol_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400433
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 1.768952
Cl2 C17 1.763570
Cl3 C18 1.763256
Cl4 C18 1.770382
S5 N8 1.686745
S5 C17 1.826127
O6 C13 1.198105
O7 C14 1.199951
N8 C14 1.395099
N8 C13 1.400075
C9 C11 1.539818
C9 H19 1.092047
C9 C10 1.535753
C9 C13 1.508729
C10 H20 1.093360
C10 C12 1.534083
C10 C14 1.508751
C11 C15 1.498781
C11 H21 1.089746
C11 H22 1.094399
C12 H24 1.089520
C12 H23 1.094599
C12 C16 1.499035
C15 C16 1.330601
C15 H25 1.083280
C16 H26 1.083224
C17 C18 1.536761
C18 H27 1.088261

Solvation input

CPCM Dielectric -0.02546162Eh

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 -2830.80485869 Eh
Nuclear Repulsion 2181.36367302 Eh
Electronic Energy -5012.16853171 Eh
One Electron Energy -8241.81263358 Eh
Two Electron Energy 3229.64410186 Eh
Potential Energy -5655.87382110 Eh
Kinetic Energy 2825.06896241 Eh
Virial Ratio 2.00203036
Dispersion correction -0.015868616 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.17530 40.91943 -2.25588
y 6.39678 -5.78830 0.60848
z -2.64538 1.28895 -1.35643
μ [Debye] 6.86715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80485869 Eh
Final Single Point Energy -2830.82072731
CPCM Dielectric -0.02546162 Eh
Nuclear Repulsion 2181.36367302 Eh
Dispersion correction -0.015868616 Eh

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