GENERAL INFO

Title: CHLORANIL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286101
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6HCl4O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.514427
C1 C6 1.510817
C1 O8 1.189787
C2 Cl12 1.664363
C2 C3 1.348454
C3 Cl11 1.705603
C3 C4 1.445297
C4 C5 1.440929
C4 O7 1.276966
C5 Cl9 1.693248
C5 C6 1.353952
C6 Cl10 1.664969
O7 H13 0.976019

Total SCF energy

Value Units
Total Energy -2220.22510705 Eh
Nuclear Repulsion 1089.24425390 Eh
Electronic Energy -3309.46936095 Eh
One Electron Energy -5205.53481378 Eh
Two Electron Energy 1896.06545283 Eh
Potential Energy -4435.96893481 Eh
Kinetic Energy 2215.74382777 Eh
Virial Ratio 2.00202247
Dispersion correction -0.005443061 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.82992 0.19477 -0.63515
y 2.76279 -1.45908 1.30372
z -0.00005 0.00001 -0.00004
μ [Debye] 3.68612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2220.22510705 Eh
Final Single Point Energy -2220.23341712
Nuclear Repulsion 1089.2442539 Eh
Zero point vibrational energy 0.06093668 Eh
Dispersion correction -0.005443061 Eh
Total enthalpy -2220.16059576 Eh
Final Gibbs free energy -2220.21020976 Eh

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