GENERAL INFO

Title: captan_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400406
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 1.761816
Cl2 C16 1.765565
Cl3 C16 1.761856
S4 N7 1.684338
S4 C16 1.811790
O5 C12 1.192489
O6 C13 1.192490
N7 C12 1.405990
N7 C13 1.406002
C8 C10 1.539138
C8 H17 1.092215
C8 C9 1.534327
C8 C12 1.511324
C9 H18 1.092205
C9 C11 1.539116
C9 C13 1.511308
C10 H20 1.088737
C10 C14 1.499127
C10 H19 1.096398
C11 C15 1.499128
C11 H21 1.088738
C11 H22 1.096397
C14 C15 1.328545
C14 H23 1.082422
C15 H24 1.082421

Total SCF energy

Value Units
Total Energy -2331.84998580 Eh
Nuclear Repulsion 1719.67840249 Eh
Electronic Energy -4051.52838829 Eh
One Electron Energy -6632.16313151 Eh
Two Electron Energy 2580.63474322 Eh
Potential Energy -4658.86316948 Eh
Kinetic Energy 2327.01318368 Eh
Virial Ratio 2.00207855
Dispersion correction -0.013516095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.92839 -32.67972 1.24867
y -0.01817 0.01704 -0.00113
z -5.97479 5.41937 -0.55542
μ [Debye] 3.47369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.8499858 Eh
Final Single Point Energy -2331.8635019
Nuclear Repulsion 1719.67840249 Eh
Dispersion correction -0.013516095 Eh

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