GENERAL INFO

Title: captan_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400408
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 1.760057
Cl2 C16 1.768670
Cl3 C16 1.760061
S4 N7 1.685242
S4 C16 1.812516
O5 C12 1.192834
O6 C13 1.192832
N7 C12 1.401753
N7 C13 1.401754
C8 H17 1.092678
C8 C10 1.538023
C8 C9 1.535393
C8 C12 1.515571
C9 H18 1.092681
C9 C11 1.538014
C9 C13 1.515573
C10 C14 1.498978
C10 H19 1.089461
C10 H20 1.095184
C11 C15 1.498977
C11 H22 1.089462
C11 H21 1.095185
C14 C15 1.329100
C14 H23 1.082068
C15 H24 1.082066

Total SCF energy

Value Units
Total Energy -2331.85127487 Eh
Nuclear Repulsion 1756.64676442 Eh
Electronic Energy -4088.49803929 Eh
One Electron Energy -6706.37735941 Eh
Two Electron Energy 2617.87932012 Eh
Potential Energy -4658.86906435 Eh
Kinetic Energy 2327.01778948 Eh
Virial Ratio 2.00207712
Dispersion correction -0.014673007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.81301 -30.42380 1.38920
y -0.01041 0.00979 -0.00062
z -3.12157 2.73921 -0.38236
μ [Debye] 3.66238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.85127487 Eh
Final Single Point Energy -2331.86594788
Nuclear Repulsion 1756.64676442 Eh
Dispersion correction -0.014673007 Eh

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