GENERAL INFO

Title: captafol_cis_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400458
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 1.779237
Cl2 C17 1.761920
Cl3 C18 1.763002
Cl4 C18 1.774013
S5 N8 1.683027
S5 C17 1.830688
O6 C13 1.198571
O7 C14 1.198451
N8 C14 1.397770
N8 C13 1.396866
C9 H19 1.092743
C9 C11 1.536608
C9 C10 1.536486
C9 C13 1.509014
C10 H20 1.092923
C10 C12 1.536231
C10 C14 1.509302
C11 C15 1.499087
C11 H22 1.094534
C11 H21 1.089639
C12 H24 1.089618
C12 C16 1.498658
C12 H23 1.094556
C15 C16 1.330599
C15 H25 1.083319
C16 H26 1.083280
C17 C18 1.537611
C18 H27 1.089723

Solvation input

CPCM Dielectric -0.02603296Eh

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 -2830.80180581 Eh
Nuclear Repulsion 2185.37641495 Eh
Electronic Energy -5016.17822076 Eh
One Electron Energy -8250.43816146 Eh
Two Electron Energy 3234.25994070 Eh
Potential Energy -5655.87231333 Eh
Kinetic Energy 2825.07050752 Eh
Virial Ratio 2.00202873
Dispersion correction -0.015521497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.36866 -38.99218 1.37648
y 2.20686 -2.45740 -0.25054
z 1.51573 -0.21724 1.29849
μ [Debye] 4.85180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.80180581 Eh
Final Single Point Energy -2830.81732731
CPCM Dielectric -0.02603296 Eh
Nuclear Repulsion 2185.37641495 Eh
Dispersion correction -0.015521497 Eh

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