GENERAL INFO

Title: captan_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400394
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 1.759812
Cl2 C16 1.771434
Cl3 C16 1.759859
S4 N7 1.685115
S4 C16 1.814816
O5 C12 1.200137
O6 C13 1.200128
N7 C12 1.399627
N7 C13 1.399663
C8 H17 1.091939
C8 C10 1.539776
C8 C9 1.535444
C8 C12 1.506693
C9 H18 1.091939
C9 C11 1.539754
C9 C13 1.506681
C10 C14 1.498659
C10 H19 1.089069
C10 H20 1.094099
C11 C15 1.498662
C11 H22 1.089069
C11 H21 1.094096
C14 C15 1.330714
C14 H23 1.082857
C15 H24 1.082856

Solvation input

CPCM Dielectric -0.02718078Eh

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 -2331.86499243 Eh
Nuclear Repulsion 1756.26330410 Eh
Electronic Energy -4088.12829652 Eh
One Electron Energy -6705.87346600 Eh
Two Electron Energy 2617.74516948 Eh
Potential Energy -4658.83658841 Eh
Kinetic Energy 2326.97159599 Eh
Virial Ratio 2.00210290
Dispersion correction -0.014687312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.81235 -29.68454 2.12781
y -0.00978 0.00911 -0.00068
z -3.07866 2.59389 -0.48477
μ [Debye] 5.54705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86499243 Eh
Final Single Point Energy -2331.87967974
CPCM Dielectric -0.02718078 Eh
Nuclear Repulsion 1756.2633041 Eh
Dispersion correction -0.014687312 Eh

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