GENERAL INFO

Title: captan_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400403
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 1.760014
Cl2 C16 1.766528
Cl3 C16 1.762761
S4 N7 1.682743
S4 C16 1.812440
O5 C12 1.191022
O6 C13 1.191792
N7 C13 1.408777
N7 C12 1.410712
C8 C9 1.531674
C8 C12 1.513401
C8 H17 1.097215
C8 C10 1.523653
C9 C11 1.537997
C9 H18 1.089857
C9 C13 1.512480
C10 H19 1.093662
C10 H20 1.093370
C10 C14 1.493172
C11 C15 1.494977
C11 H21 1.090912
C11 H22 1.096679
C14 C15 1.326197
C14 H23 1.083810
C15 H24 1.083443

Total SCF energy

Value Units
Total Energy -2331.84989864 Eh
Nuclear Repulsion 1701.80420775 Eh
Electronic Energy -4033.65410638 Eh
One Electron Energy -6596.41680527 Eh
Two Electron Energy 2562.76269888 Eh
Potential Energy -4658.86002891 Eh
Kinetic Energy 2327.01013027 Eh
Virial Ratio 2.00207982
Dispersion correction -0.012833629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.39283 -36.08002 1.31280
y 0.42047 -0.68333 -0.26286
z -8.07565 8.28351 0.20785
μ [Debye] 3.44388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.84989864 Eh
Final Single Point Energy -2331.86273227
Nuclear Repulsion 1701.80420775 Eh
Dispersion correction -0.012833629 Eh

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