GENERAL INFO

Title: captafol_trans_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400426
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 1.760664
Cl2 C17 1.768310
Cl3 C18 1.760432
Cl4 C18 1.773426
S5 C17 1.843544
S5 N8 1.680741
O6 C13 1.198515
O7 C14 1.198588
N8 C14 1.395789
N8 C13 1.397085
C9 C10 1.536961
C9 C11 1.537498
C9 H19 1.092577
C9 C13 1.508486
C10 H20 1.092616
C10 C12 1.537140
C10 C14 1.508824
C11 H21 1.089645
C11 C15 1.498663
C11 H22 1.094516
C12 C16 1.498811
C12 H24 1.089649
C12 H23 1.094501
C15 C16 1.330607
C15 H25 1.083277
C16 H26 1.083317
C17 C18 1.532830
C18 H27 1.089688

Solvation input

CPCM Dielectric -0.02471793Eh

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 -2830.80286527 Eh
Nuclear Repulsion 2172.83484528 Eh
Electronic Energy -5003.63771055 Eh
One Electron Energy -8225.02532202 Eh
Two Electron Energy 3221.38761147 Eh
Potential Energy -5655.88720702 Eh
Kinetic Energy 2825.08434175 Eh
Virial Ratio 2.00202420
Dispersion correction -0.015309938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.69211 41.72594 -1.96616
y -0.81100 -0.14370 -0.95471
z 0.67176 -1.09353 -0.42177
μ [Debye] 5.65809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80286527 Eh
Final Single Point Energy -2830.81817521
CPCM Dielectric -0.02471793 Eh
Nuclear Repulsion 2172.83484528 Eh
Dispersion correction -0.015309938 Eh

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