GENERAL INFO

Title: captafol_trans_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400442
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 1.763407
Cl2 C17 1.760963
Cl3 C18 1.763667
Cl4 C18 1.764627
S5 N8 1.683662
S5 C17 1.841839
O6 C13 1.192151
O7 C14 1.197638
N8 C14 1.390907
N8 C13 1.402453
C9 C11 1.537744
C9 H19 1.092614
C9 C10 1.535747
C9 C13 1.515384
C10 H20 1.093338
C10 C12 1.535095
C10 C14 1.514102
C11 C15 1.499120
C11 H21 1.089603
C11 H22 1.095081
C12 H24 1.089490
C12 H23 1.095100
C12 C16 1.498985
C15 C16 1.329301
C15 H25 1.082466
C16 H26 1.082390
C17 C18 1.537621
C18 H27 1.087646

Total SCF energy

Value Units
Total Energy -2830.77991384 Eh
Nuclear Repulsion 2178.73853569 Eh
Electronic Energy -5009.51844953 Eh
One Electron Energy -8236.52656961 Eh
Two Electron Energy 3227.00812008 Eh
Potential Energy -5655.90333565 Eh
Kinetic Energy 2825.12342182 Eh
Virial Ratio 2.00200221
Dispersion correction -0.015748341 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -43.36678 41.61096 -1.75582
y 6.10868 -5.67880 0.42988
z -1.91891 1.20631 -0.71260
μ [Debye] 4.93888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2830.77991384 Eh
Final Single Point Energy -2830.79566218
Nuclear Repulsion 2178.73853569 Eh
Dispersion correction -0.015748341 Eh

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