GENERAL INFO

Title: captafol_cis_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400459
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 1.761266
Cl2 C17 1.767603
Cl3 C18 1.768226
Cl4 C18 1.764074
S5 N8 1.683770
S5 C17 1.833695
O6 C13 1.197889
O7 C14 1.200661
N8 C14 1.396130
N8 C13 1.402891
C9 C11 1.538744
C9 H19 1.092881
C9 C10 1.535035
C9 C13 1.504333
C10 H20 1.092447
C10 C12 1.537957
C10 C14 1.504089
C11 C15 1.498542
C11 H22 1.088864
C11 H21 1.095846
C12 H24 1.096334
C12 H23 1.088977
C12 C16 1.498972
C15 C16 1.329274
C15 H25 1.083274
C16 H26 1.083159
C17 C18 1.535610
C18 H27 1.087485

Solvation input

CPCM Dielectric -0.02508697Eh

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 -2830.80331001 Eh
Nuclear Repulsion 2183.14514796 Eh
Electronic Energy -5013.94845796 Eh
One Electron Energy -8244.95366806 Eh
Two Electron Energy 3231.00521010 Eh
Potential Energy -5655.87780052 Eh
Kinetic Energy 2825.07449052 Eh
Virial Ratio 2.00202785
Dispersion correction -0.016143803 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.68095 -38.32300 2.35795
y 6.41004 -5.60235 0.80769
z -2.03527 1.68298 -0.35229
μ [Debye] 6.39826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80331001 Eh
Final Single Point Energy -2830.81945381
CPCM Dielectric -0.02508697 Eh
Nuclear Repulsion 2183.14514796 Eh
Dispersion correction -0.016143803 Eh

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