GENERAL INFO
| Title: | 2NiCu_Cu_5mem_Ni2-6mem_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451509 |
| 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 |
|---|---|---|
| Cu1 | N6 | 1.969709 |
| Cu1 | O38 | 1.989308 |
| Cu1 | N8 | 2.021958 |
| Cu1 | O36 | 1.954017 |
| Ni2 | O52 | 2.066069 |
| Ni2 | N4 | 2.059807 |
| Ni2 | O46 | 2.063847 |
| Ni2 | O36 | 2.039658 |
| Ni2 | N5 | 2.067347 |
| Ni2 | O59 | 2.086205 |
| Ni3 | O66 | 2.076153 |
| Ni3 | O53 | 2.036884 |
| Ni3 | O36 | 2.024434 |
| Ni3 | O39 | 2.063131 |
| Ni3 | O45 | 2.048743 |
| Ni3 | O73 | 2.105269 |
| N4 | C17 | 1.353823 |
| N4 | C9 | 1.336917 |
| N5 | C23 | 1.333752 |
| N5 | C18 | 1.340865 |
| N6 | C23 | 1.327824 |
| N6 | C26 | 1.379320 |
| N7 | C24 | 1.377285 |
| N7 | C21 | 1.366972 |
| N7 | C23 | 1.403586 |
| N8 | C27 | 1.357220 |
| N8 | C34 | 1.339549 |
| C9 | C11 | 1.394241 |
| C9 | H10 | 1.083502 |
| C11 | H12 | 1.083953 |
| C11 | C13 | 1.391650 |
| C13 | H14 | 1.084539 |
| C13 | C15 | 1.392378 |
| C15 | C17 | 1.395983 |
| C15 | H16 | 1.082944 |
| C17 | C18 | 1.468809 |
| C18 | C19 | 1.417292 |
| C19 | C21 | 1.365121 |
| C19 | H20 | 1.080667 |
| C21 | H22 | 1.082127 |
| C24 | H25 | 1.077943 |
| C24 | C26 | 1.376931 |
| C26 | C27 | 1.451605 |
| C27 | C28 | 1.393428 |
| C28 | H29 | 1.084059 |
| C28 | C30 | 1.391544 |
| C30 | H31 | 1.084662 |
| C30 | C32 | 1.394110 |
| C32 | H33 | 1.083608 |
| C32 | C34 | 1.391183 |
| C34 | H35 | 1.083171 |
| O36 | H37 | 1.002152 |
| O38 | C40 | 1.263605 |
| O39 | C40 | 1.246377 |
| C40 | C41 | 1.558493 |
| C41 | F43 | 1.347608 |
| C41 | F42 | 1.357331 |
| C41 | F44 | 1.357894 |
| O45 | C47 | 1.253763 |
| O46 | C47 | 1.252028 |
| C47 | C48 | 1.559149 |
| C48 | F51 | 1.353909 |
| C48 | F49 | 1.363531 |
| C48 | F50 | 1.351140 |
| O52 | C54 | 1.254423 |
| O53 | C54 | 1.253646 |
| C54 | C55 | 1.559950 |
| C55 | F56 | 1.358501 |
| C55 | F57 | 1.349556 |
| C55 | F58 | 1.360321 |
| O59 | C61 | 1.264007 |
| O60 | C61 | 1.247281 |
| C61 | C62 | 1.560629 |
| C62 | F65 | 1.362222 |
| C62 | F63 | 1.358990 |
| C62 | F64 | 1.351319 |
| O66 | C68 | 1.270346 |
| O67 | C68 | 1.242397 |
| C68 | C69 | 1.560131 |
| C69 | F72 | 1.351466 |
| C69 | F71 | 1.362078 |
| C69 | F70 | 1.354713 |
| O73 | H74 | 0.971126 |
| O73 | H75 | 1.000854 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8330.64614556086417 | Eh |
| Nuclear Repulsion | 14777.37179277096584 | Eh |
| Electronic Energy | -23108.01792688981004 | Eh |
| One Electron Energy | -41043.40329907341220 | Eh |
| Two Electron Energy | 17935.38537218360216 | Eh |
| Potential Energy | -16639.96395880841737 | Eh |
| Kinetic Energy | 8309.31781324755138 | Eh |
| Virial Ratio | 2.00256679703348 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.913103995 | -12.181837623 | 4.731266372 |
| y | 13.715350051 | -11.704314435 | 2.011035617 |
| z | -38.546452740 | 30.267432544 | -8.279020196 |
| μ [Debye] | 24.770642611 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8330.64614556 | Eh |
| Dispersion correction | -0.21208678 | Eh |
| Final Single Point Energy | -8330.85823234 | Eh |
| Nuclear Repulsion | 14777.37179277 | Eh |
| <S^2> | 8.762 | (expected value: 8.75) |
Report data
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