GENERAL INFO

Title: captafol_cis_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400467
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 1.769263
Cl2 C17 1.761383
Cl3 C18 1.773652
Cl4 C18 1.760991
S5 N8 1.682156
S5 C17 1.846067
O6 C13 1.198933
O7 C14 1.198955
N8 C14 1.399371
N8 C13 1.398878
C9 H19 1.092517
C9 C11 1.538608
C9 C10 1.534935
C9 C13 1.505002
C10 H20 1.092777
C10 C12 1.538544
C10 C14 1.504981
C11 C15 1.499279
C11 H22 1.088637
C11 H21 1.095825
C12 C16 1.498998
C12 H24 1.095708
C12 H23 1.088670
C15 C16 1.329832
C15 H25 1.083652
C16 H26 1.083638
C17 C18 1.532333
C18 H27 1.089344

Solvation input

CPCM Dielectric -0.02551275Eh

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 -2830.80182453 Eh
Nuclear Repulsion 2149.39221384 Eh
Electronic Energy -4980.19403838 Eh
One Electron Energy -8177.77800928 Eh
Two Electron Energy 3197.58397090 Eh
Potential Energy -5655.86374671 Eh
Kinetic Energy 2825.06192218 Eh
Virial Ratio 2.00203178
Dispersion correction -0.014947497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.97084 -43.09893 1.87191
y 5.47042 -4.92435 0.54606
z -0.32613 1.03358 0.70745
μ [Debye] 5.27244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80182453 Eh
Final Single Point Energy -2830.81677203
CPCM Dielectric -0.02551275 Eh
Nuclear Repulsion 2149.39221384 Eh
Dispersion correction -0.014947497 Eh

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