GENERAL INFO

Title: captan_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400400
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 1.761605
Cl2 C16 1.767670
Cl3 C16 1.761635
S4 C16 1.813779
S4 N7 1.684491
O5 C12 1.198059
O6 C13 1.198054
N7 C12 1.402138
N7 C13 1.402141
C8 C9 1.534702
C8 H17 1.092212
C8 C10 1.539468
C8 C12 1.504687
C9 C11 1.539444
C9 H18 1.092193
C9 C13 1.504671
C10 C14 1.498750
C10 H20 1.088889
C10 H19 1.096148
C11 H21 1.088890
C11 C15 1.498759
C11 H22 1.096149
C14 C15 1.329392
C14 H23 1.083282
C15 H24 1.083282

Solvation input

CPCM Dielectric -0.02229421Eh

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 -2331.87199321 Eh
Nuclear Repulsion 1716.37533283 Eh
Electronic Energy -4048.24732604 Eh
One Electron Energy -6625.49809030 Eh
Two Electron Energy 2577.25076426 Eh
Potential Energy -4658.84479075 Eh
Kinetic Energy 2326.97279754 Eh
Virial Ratio 2.00210539
Dispersion correction -0.013383042 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.32559 -32.57665 1.74894
y -0.03152 0.03021 -0.00131
z -6.12201 5.42638 -0.69563
μ [Debye] 4.78417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87199321 Eh
Final Single Point Energy -2331.88537625
CPCM Dielectric -0.02229421 Eh
Nuclear Repulsion 1716.37533283 Eh
Dispersion correction -0.013383042 Eh

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