GENERAL INFO

Title: captan_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400407
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 1.760595
Cl2 C16 1.766811
Cl3 C16 1.760554
S4 N7 1.686197
S4 C16 1.811016
O5 C12 1.192583
O6 C13 1.192601
N7 C12 1.401976
N7 C13 1.401973
C8 H17 1.093283
C8 C12 1.516049
C8 C9 1.536107
C8 C10 1.535771
C9 C13 1.516066
C9 C11 1.535890
C9 H18 1.093255
C10 H19 1.089343
C10 H20 1.095116
C10 C14 1.499360
C11 C15 1.499371
C11 H21 1.095113
C11 H22 1.089347
C14 C15 1.329501
C14 H23 1.082498
C15 H24 1.082499

Total SCF energy

Value Units
Total Energy -2331.85193562 Eh
Nuclear Repulsion 1712.65958469 Eh
Electronic Energy -4044.51152031 Eh
One Electron Energy -6618.34804196 Eh
Two Electron Energy 2573.83652165 Eh
Potential Energy -4658.86826289 Eh
Kinetic Energy 2327.01632727 Eh
Virial Ratio 2.00207803
Dispersion correction -0.013011151 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.34960 -35.95242 1.39718
y 0.00130 -0.00335 -0.00205
z -6.68913 7.09040 0.40127
μ [Debye] 3.69492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.85193562 Eh
Final Single Point Energy -2331.86494677
Nuclear Repulsion 1712.65958469 Eh
Dispersion correction -0.013011151 Eh

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