GENERAL INFO

Title: captafol_cis_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400456
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 1.762577
Cl2 C17 1.767784
Cl3 C18 1.760083
Cl4 C18 1.773042
S5 N8 1.681482
S5 C17 1.843694
O6 C13 1.198354
O7 C14 1.198756
N8 C14 1.399365
N8 C13 1.398636
C9 H19 1.092138
C9 C11 1.538433
C9 C10 1.535007
C9 C13 1.504165
C10 H20 1.092755
C10 C12 1.539953
C10 C14 1.505600
C11 C15 1.498631
C11 H22 1.088908
C11 H21 1.096129
C12 H24 1.095607
C12 H23 1.088654
C12 C16 1.498566
C15 C16 1.329473
C15 H25 1.083424
C16 H26 1.083476
C17 C18 1.533361
C18 H27 1.089473

Solvation input

CPCM Dielectric -0.02537962Eh

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 -2830.80166295 Eh
Nuclear Repulsion 2178.10529879 Eh
Electronic Energy -5008.90696173 Eh
One Electron Energy -8235.18210137 Eh
Two Electron Energy 3226.27513964 Eh
Potential Energy -5655.87434962 Eh
Kinetic Energy 2825.07268668 Eh
Virial Ratio 2.00202790
Dispersion correction -0.015744430 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.18588 -38.33698 1.84890
y 5.62709 -4.89444 0.73265
z -0.40152 0.15529 -0.24623
μ [Debye] 5.09365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80166295 Eh
Final Single Point Energy -2830.81740738
CPCM Dielectric -0.02537962 Eh
Nuclear Repulsion 2178.10529879 Eh
Dispersion correction -0.015744430 Eh

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