GENERAL INFO

Title: captan_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400405
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 1.760369
Cl2 C16 1.766940
Cl3 C16 1.760450
S4 N7 1.686463
S4 C16 1.811517
O5 C12 1.192592
O6 C13 1.192590
N7 C13 1.405935
N7 C12 1.405989
C8 C12 1.511877
C8 C9 1.534605
C8 H17 1.092966
C8 C10 1.537069
C9 H18 1.093025
C9 C13 1.511865
C9 C11 1.537118
C10 C14 1.499664
C10 H19 1.096217
C10 H20 1.088666
C11 C15 1.499651
C11 H22 1.096189
C11 H21 1.088657
C14 C15 1.328508
C14 H23 1.082600
C15 H24 1.082602

Total SCF energy

Value Units
Total Energy -2331.84989255 Eh
Nuclear Repulsion 1691.98474980 Eh
Electronic Energy -4023.83464235 Eh
One Electron Energy -6576.85754765 Eh
Two Electron Energy 2553.02290530 Eh
Potential Energy -4658.85894498 Eh
Kinetic Energy 2327.00905243 Eh
Virial Ratio 2.00208028
Dispersion correction -0.012656443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.27107 -36.86904 1.40203
y -0.03568 0.04045 0.00478
z -9.46483 9.64426 0.17942
μ [Debye] 3.59275

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.84989255 Eh
Final Single Point Energy -2331.86254899
Nuclear Repulsion 1691.9847498 Eh
Dispersion correction -0.012656443 Eh

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