GENERAL INFO

Title: captan_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400393
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 1.760910
Cl2 C16 1.767598
Cl3 C16 1.760909
S4 N7 1.685096
S4 C16 1.813200
O5 C12 1.199875
O6 C13 1.199889
N7 C12 1.399191
N7 C13 1.399198
C8 H17 1.092627
C8 C12 1.506849
C8 C9 1.536698
C8 C10 1.536524
C9 C13 1.506862
C9 C11 1.536644
C9 H18 1.092599
C10 H19 1.089029
C10 H20 1.094044
C10 C14 1.498776
C11 C15 1.498779
C11 H21 1.094040
C11 H22 1.089030
C14 C15 1.330631
C14 H23 1.082779
C15 H24 1.082778

Solvation input

CPCM Dielectric -0.02657093Eh

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 -2331.86493616 Eh
Nuclear Repulsion 1712.80893296 Eh
Electronic Energy -4044.67386912 Eh
One Electron Energy -6618.78190958 Eh
Two Electron Energy 2574.10804046 Eh
Potential Energy -4658.84804643 Eh
Kinetic Energy 2326.98311026 Eh
Virial Ratio 2.00209792
Dispersion correction -0.013016613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.38213 -35.37470 2.00743
y -0.00115 -0.00140 -0.00255
z -6.67757 7.50079 0.82322
μ [Debye] 5.51487

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.86493616 Eh
Final Single Point Energy -2331.87795278
CPCM Dielectric -0.02657093 Eh
Nuclear Repulsion 1712.80893296 Eh
Dispersion correction -0.013016613 Eh

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