GENERAL INFO
| Title: | Cu_2TFA_1H2O_3ACN_Iso1_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451421 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H11CuF6N3O5 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.241072 |
| O2 | C3 | 1.241678 |
| C3 | O5 | 1.271824 |
| C3 | C8 | 1.561542 |
| O4 | Cu18 | 2.002379 |
| O4 | C6 | 1.272219 |
| O5 | Cu18 | 2.004928 |
| C6 | C7 | 1.562094 |
| C7 | F10 | 1.349344 |
| C7 | F9 | 1.359345 |
| C7 | F11 | 1.357957 |
| C8 | F14 | 1.357011 |
| C8 | F13 | 1.349178 |
| C8 | F12 | 1.360193 |
| O15 | H17 | 1.000613 |
| O15 | H16 | 1.000640 |
| O15 | Cu18 | 1.987276 |
| Cu18 | N32 | 1.985591 |
| C19 | C21 | 1.453115 |
| C19 | N20 | 1.160084 |
| C21 | H23 | 1.093173 |
| C21 | H24 | 1.093126 |
| C21 | H22 | 1.093055 |
| C25 | C27 | 1.452041 |
| C25 | N26 | 1.157144 |
| C27 | H29 | 1.093191 |
| C27 | H28 | 1.093255 |
| C27 | H30 | 1.093187 |
| C31 | C33 | 1.448583 |
| C31 | N32 | 1.153579 |
| C33 | H34 | 1.093293 |
| C33 | H35 | 1.093234 |
| C33 | H36 | 1.093330 |
Solvation input
| CPCM Dielectric | -0.04726648062599Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| H | 1.3200 |
| Cu | 1.6800 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3167.67224009832171 | Eh |
| Nuclear Repulsion | 3014.44206045116653 | Eh |
| Electronic Energy | -6182.06703821955944 | Eh |
| One Electron Energy | -10401.01194251514607 | Eh |
| Two Electron Energy | 4218.94490429558664 | Eh |
| Potential Energy | -6326.74334864914908 | Eh |
| Kinetic Energy | 3159.07110855082738 | Eh |
| Virial Ratio | 2.00272267741116 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.807779001 | -2.209854739 | 2.597924262 |
| y | 8.244020735 | -5.277025277 | 2.966995458 |
| z | 1.968257548 | -0.685708852 | 1.282548696 |
| μ [Debye] | 10.540712089 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3167.6722401 | Eh |
| Dispersion correction | -0.06350549 | Eh |
| Final Single Point Energy | -3167.73574559 | Eh |
| CPCM Dielectric | -0.04726648 | Eh |
| Nuclear Repulsion | 3014.44206045 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
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