GENERAL INFO

Title: captan_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400401
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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 C16 1.761700
Cl2 C16 1.768465
Cl3 C16 1.761698
S4 N7 1.684545
S4 C16 1.813380
O5 C12 1.197834
O6 C13 1.197848
N7 C12 1.399985
N7 C13 1.399988
C8 H17 1.092940
C8 C12 1.508804
C8 C9 1.536959
C8 C10 1.536534
C9 C13 1.508820
C9 C11 1.536653
C9 H18 1.092912
C10 H19 1.089407
C10 H20 1.094458
C10 C14 1.498787
C11 C15 1.498791
C11 H21 1.094454
C11 H22 1.089409
C14 C15 1.330457
C14 H23 1.083073
C15 H24 1.083073

Solvation input

CPCM Dielectric -0.02164385Eh

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 -2331.87307348 Eh
Nuclear Repulsion 1712.15415600 Eh
Electronic Energy -4044.02722948 Eh
One Electron Energy -6617.44930946 Eh
Two Electron Energy 2573.42207999 Eh
Potential Energy -4658.85345185 Eh
Kinetic Energy 2326.98037837 Eh
Virial Ratio 2.00210259
Dispersion correction -0.013007022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.41774 -35.48578 1.93196
y -0.00133 -0.00110 -0.00243
z -6.68150 7.43028 0.74878
μ [Debye] 5.26659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87307348 Eh
Final Single Point Energy -2331.8860805
CPCM Dielectric -0.02164385 Eh
Nuclear Repulsion 1712.154156 Eh
Dispersion correction -0.013007022 Eh

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