GENERAL INFO
| Title: | 2NiCu_Cu_apex_Ni1-6mem_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451518 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C26H14CuF15N5Ni2O12 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ni1 | O46 | 2.105794 |
| Ni1 | O52 | 2.088532 |
| Ni1 | N4 | 2.054650 |
| Ni1 | O36 | 2.011917 |
| Ni1 | O59 | 2.089059 |
| Ni1 | N5 | 2.064724 |
| Ni2 | N6 | 2.016819 |
| Ni2 | O38 | 2.060729 |
| Ni2 | O73 | 2.117477 |
| Ni2 | N8 | 2.063130 |
| Ni2 | O36 | 2.007263 |
| Cu3 | O66 | 2.002788 |
| Cu3 | O39 | 2.052926 |
| Cu3 | O45 | 2.006791 |
| Cu3 | O53 | 1.964382 |
| Cu3 | O36 | 2.073409 |
| N4 | C9 | 1.336970 |
| N4 | C17 | 1.353665 |
| N5 | C23 | 1.337004 |
| N5 | C18 | 1.340633 |
| N6 | C23 | 1.325533 |
| N6 | C26 | 1.376737 |
| N7 | C23 | 1.407600 |
| N7 | C24 | 1.375146 |
| N7 | C21 | 1.366348 |
| N8 | C27 | 1.357383 |
| N8 | C34 | 1.340756 |
| C9 | H10 | 1.083641 |
| C9 | C11 | 1.393908 |
| C11 | C13 | 1.391769 |
| C11 | H12 | 1.083917 |
| C13 | C15 | 1.392305 |
| C13 | H14 | 1.084564 |
| C15 | H16 | 1.082875 |
| C15 | C17 | 1.396190 |
| C17 | C18 | 1.469726 |
| C18 | C19 | 1.417579 |
| C19 | H20 | 1.080565 |
| C19 | C21 | 1.365029 |
| C21 | H22 | 1.082181 |
| C24 | H25 | 1.077950 |
| C24 | C26 | 1.379743 |
| C26 | C27 | 1.454189 |
| C27 | C28 | 1.394786 |
| C28 | H29 | 1.084223 |
| C28 | C30 | 1.391109 |
| C30 | H31 | 1.084763 |
| C30 | C32 | 1.394256 |
| C32 | H33 | 1.083859 |
| C32 | C34 | 1.391346 |
| C34 | H35 | 1.083503 |
| O36 | H37 | 0.982471 |
| O38 | C40 | 1.256057 |
| O39 | C40 | 1.253283 |
| C40 | C41 | 1.559250 |
| C41 | F44 | 1.357009 |
| C41 | F42 | 1.359888 |
| C41 | F43 | 1.348638 |
| O45 | C47 | 1.262182 |
| O46 | C47 | 1.247453 |
| C47 | C48 | 1.558373 |
| C48 | F51 | 1.353210 |
| C48 | F49 | 1.361902 |
| C48 | F50 | 1.349779 |
| O52 | C54 | 1.248682 |
| O53 | C54 | 1.262297 |
| C54 | C55 | 1.559018 |
| C55 | F56 | 1.355535 |
| C55 | F57 | 1.348061 |
| C55 | F58 | 1.358874 |
| O59 | C61 | 1.258036 |
| O60 | C61 | 1.253097 |
| C61 | C62 | 1.562670 |
| C62 | F63 | 1.358614 |
| C62 | F64 | 1.350773 |
| C62 | F65 | 1.360974 |
| O66 | C68 | 1.294585 |
| O67 | C68 | 1.223269 |
| C68 | C69 | 1.560716 |
| C69 | F72 | 1.353470 |
| C69 | F71 | 1.359804 |
| C69 | F70 | 1.351915 |
| O73 | H75 | 0.972015 |
| O73 | H74 | 0.989071 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8330.63499122581197 | Eh |
| Nuclear Repulsion | 14792.02646842307695 | Eh |
| Electronic Energy | -23122.66146483891134 | Eh |
| One Electron Energy | -41071.21437316802621 | Eh |
| Two Electron Energy | 17948.55290832911487 | Eh |
| Potential Energy | -16639.97837223905299 | Eh |
| Kinetic Energy | 8309.34338101324101 | Eh |
| Virial Ratio | 2.00256236976092 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.971731042 | -32.689696766 | 5.282034277 |
| y | 14.862639476 | -12.470991318 | 2.391648159 |
| z | -41.178906292 | 34.162568571 | -7.016337721 |
| μ [Debye] | 23.135788605 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8330.63499123 | Eh |
| Dispersion correction | -0.21378778 | Eh |
| Final Single Point Energy | -8330.84877901 | Eh |
| Nuclear Repulsion | 14792.02646842 | Eh |
| <S^2> | 8.761 | (expected value: 8.75) |
Report data
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