GENERAL INFO
| Title: | Cu_2TFA_4ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451445 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C12H12CuF6N4O4 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.227856 |
| O2 | C3 | 1.228029 |
| C3 | O5 | 1.282285 |
| C3 | C8 | 1.566644 |
| O4 | Cu15 | 1.987399 |
| O4 | C6 | 1.282626 |
| O5 | Cu15 | 1.986548 |
| C6 | C7 | 1.566773 |
| C7 | F10 | 1.350860 |
| C7 | F11 | 1.359731 |
| C7 | F9 | 1.360875 |
| C8 | F12 | 1.360367 |
| C8 | F13 | 1.350685 |
| C8 | F14 | 1.360024 |
| Cu15 | N19 | 2.050134 |
| Cu15 | N23 | 2.065785 |
| Cu15 | N17 | 1.986922 |
| C16 | C28 | 1.448569 |
| C16 | N17 | 1.154078 |
| C18 | N19 | 1.154584 |
| C18 | C32 | 1.449348 |
| C20 | N21 | 1.160165 |
| C20 | C36 | 1.455126 |
| C22 | N23 | 1.154910 |
| C22 | C24 | 1.449417 |
| C24 | H26 | 1.093267 |
| C24 | H25 | 1.092975 |
| C24 | H27 | 1.093063 |
| C28 | H30 | 1.093226 |
| C28 | H31 | 1.093243 |
| C28 | H29 | 1.093316 |
| C32 | H34 | 1.093619 |
| C32 | H35 | 1.093171 |
| C32 | H33 | 1.093277 |
| C36 | H37 | 1.093272 |
| C36 | H39 | 1.093093 |
| C36 | H38 | 1.093237 |
Solvation input
| CPCM Dielectric | -0.06621619466243Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Cu | 1.6800 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3223.96346390925237 | Eh |
| Nuclear Repulsion | 3181.87103675141589 | Eh |
| Electronic Energy | -6405.76829860095586 | Eh |
| One Electron Energy | -10810.18697272200552 | Eh |
| Two Electron Energy | 4404.41867412104966 | Eh |
| Potential Energy | -6438.99006619046304 | Eh |
| Kinetic Energy | 3215.02660228121022 | Eh |
| Virial Ratio | 2.00277971623056 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.656000392 | -8.325751042 | 1.330249349 |
| y | -10.226646394 | 9.053149000 | -1.173497394 |
| z | -23.715158554 | 20.010361514 | -3.704797040 |
| μ [Debye] | 10.440628455 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3223.96346391 | Eh |
| Dispersion correction | -0.06482115 | Eh |
| Final Single Point Energy | -3224.02828506 | Eh |
| CPCM Dielectric | -0.06621619 | Eh |
| Nuclear Repulsion | 3181.87103675 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
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