GENERAL INFO

Title: captafol_cis_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400444
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 1.764596
Cl2 C17 1.767338
Cl3 C18 1.769634
Cl4 C18 1.764609
S5 N8 1.688773
S5 C17 1.825825
O6 C13 1.201428
O7 C14 1.200380
N8 C14 1.400559
N8 C13 1.397993
C9 H19 1.092884
C9 C10 1.534546
C9 C11 1.537871
C9 C13 1.502913
C10 C12 1.537573
C10 H20 1.092434
C10 C14 1.502818
C11 C15 1.499165
C11 H22 1.088374
C11 H21 1.095385
C12 H23 1.088451
C12 H24 1.095732
C12 C16 1.499134
C15 H25 1.083042
C15 C16 1.329563
C16 H26 1.083076
C17 C18 1.536030
C18 H27 1.088674

Solvation input

CPCM Dielectric -0.03241478Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2830.79435643 Eh
Nuclear Repulsion 2158.55807142 Eh
Electronic Energy -4989.35242784 Eh
One Electron Energy -8195.75851848 Eh
Two Electron Energy 3206.40609063 Eh
Potential Energy -5655.85126396 Eh
Kinetic Energy 2825.05690754 Eh
Virial Ratio 2.00203091
Dispersion correction -0.015482855 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.19369 -42.76631 2.42738
y 0.85054 -1.80852 -0.95798
z -2.96750 3.13983 0.17232
μ [Debye] 6.64746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.79435643 Eh
Final Single Point Energy -2830.80983928
CPCM Dielectric -0.03241478 Eh
Nuclear Repulsion 2158.55807142 Eh
Dispersion correction -0.015482855 Eh

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