GENERAL INFO

Title: captafol_trans_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400437
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4NO2S
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 C17 1.763727
Cl2 C17 1.761059
Cl3 C18 1.757055
Cl4 C18 1.770994
S5 C17 1.844154
S5 N8 1.680309
O6 C13 1.193593
O7 C14 1.193038
N8 C14 1.398394
N8 C13 1.398365
C9 C10 1.536384
C9 C11 1.536404
C9 H19 1.093016
C9 C13 1.515397
C10 H20 1.093118
C10 C12 1.535459
C10 C14 1.515977
C11 H21 1.089521
C11 C15 1.499082
C11 H22 1.095040
C12 C16 1.499134
C12 H24 1.089498
C12 H23 1.095035
C15 C16 1.329242
C15 H25 1.082361
C16 H26 1.082356
C17 C18 1.532898
C18 H27 1.089095

Total SCF energy

Value Units
Total Energy -2830.77814809 Eh
Nuclear Repulsion 2172.69469615 Eh
Electronic Energy -5003.47284424 Eh
One Electron Energy -8224.56346922 Eh
Two Electron Energy 3221.09062499 Eh
Potential Energy -5655.90982786 Eh
Kinetic Energy 2825.13167977 Eh
Virial Ratio 2.00199866
Dispersion correction -0.015308068 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.68092 42.24194 -1.43898
y -0.77822 0.21969 -0.55853
z 0.67591 -0.93778 -0.26188
μ [Debye] 3.97952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.77814809 Eh
Final Single Point Energy -2830.79345616
Nuclear Repulsion 2172.69469615 Eh
Dispersion correction -0.015308068 Eh

Report data Creative Commons License
This HTML file Creative Commons License