GENERAL INFO
| Title: | irc_TS-1d_20250715230751 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100009 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H5Cl3Cu2IN |
| Calculation type: | Single point |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl3 | 2.236779 |
| Cu1 | Cl5 | 2.158749 |
| Cu1 | Cl2 | 2.303717 |
| Cl2 | Cu4 | 2.261105 |
| Cl3 | Cu4 | 2.324906 |
| Cu4 | H6 | 1.637115 |
| Cu4 | I19 | 2.655383 |
| N7 | C8 | 1.160736 |
| C8 | C9 | 1.409125 |
| C9 | C10 | 1.393902 |
| C9 | C14 | 1.418521 |
| C10 | H15 | 1.079946 |
| C10 | C11 | 1.383758 |
| C11 | C12 | 1.392927 |
| C11 | H16 | 1.080008 |
| C12 | C13 | 1.379544 |
| C12 | H17 | 1.080728 |
| C13 | H18 | 1.078753 |
| C13 | C14 | 1.400834 |
| C14 | I19 | 2.156310 |
Solvation input
| CPCM Dielectric | -0.04542883734502Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| H | 1.2000 |
| N | 1.8900 |
| C | 1.8500 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5284.93360636377383 | Eh |
| Nuclear Repulsion | 2325.92558681527680 | Eh |
| Electronic Energy | -7607.26440481646750 | Eh |
| One Electron Energy | -12076.87356208911660 | Eh |
| Two Electron Energy | 4469.60915727264910 | Eh |
| Potential Energy | -10377.17312284695799 | Eh |
| Kinetic Energy | 5092.23951648318325 | Eh |
| Virial Ratio | 2.03784073574247 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -116.879940250 | 118.163911720 | 1.283971470 |
| y | -91.854468984 | 96.128469822 | 4.274000838 |
| z | -1.163166538 | 5.933477943 | 4.770311404 |
| μ [Debye] | 16.603902545 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5284.93360636 | Eh |
| Dispersion correction | -0.07964977 | Eh |
| Final Single Point Energy | -5285.07242953 | Eh |
| CPCM Dielectric | -0.04542884 | Eh |
| Nuclear Repulsion | 2325.92558682 | Eh |
| Zero point vibrational energy | 0.09552329 | Eh |
| <S^2> | 2.007 | (expected value: 2) |
| Total enthalpy | -5284.95759654 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02961204 | Eh |
| Rotational entropy | 0.01664316 | Eh |
| Translational entropy | 0.02104324 | Eh |
| Final entropy | 0.06833573 | Eh |
| Final Gibbs free energy | -5285.02593226 | Eh |
Report data
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