GENERAL INFO
| Title: | 2NiCu_Cu_6mem_Cu2-5mem_NBO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451512 |
| 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 | O38 | 2.050939 |
| Ni1 | N8 | 2.066415 |
| Ni1 | O59 | 2.067587 |
| Ni1 | N6 | 2.002190 |
| Ni1 | O36 | 2.040831 |
| Cu2 | N4 | 2.014939 |
| Cu2 | O52 | 2.013504 |
| Cu2 | O36 | 1.951062 |
| Cu2 | N5 | 2.051349 |
| Ni3 | O53 | 2.042351 |
| Ni3 | O66 | 2.113255 |
| Ni3 | O36 | 2.012172 |
| Ni3 | O39 | 2.051598 |
| Ni3 | O45 | 2.048082 |
| Ni3 | O73 | 2.107505 |
| N4 | C9 | 1.337930 |
| N4 | C17 | 1.355515 |
| N5 | C23 | 1.338036 |
| N5 | C18 | 1.342189 |
| N6 | C23 | 1.322084 |
| N6 | C26 | 1.376549 |
| N7 | C24 | 1.375341 |
| N7 | C21 | 1.365201 |
| N7 | C23 | 1.408521 |
| N8 | C34 | 1.339770 |
| N8 | C27 | 1.357214 |
| C9 | H10 | 1.082574 |
| C9 | C11 | 1.393303 |
| C11 | C13 | 1.391250 |
| C11 | H12 | 1.083675 |
| C13 | C15 | 1.392200 |
| C13 | H14 | 1.084443 |
| C15 | H16 | 1.082715 |
| C15 | C17 | 1.394757 |
| C17 | C18 | 1.465048 |
| C18 | C19 | 1.415775 |
| C19 | H20 | 1.080528 |
| C19 | C21 | 1.365401 |
| C21 | H22 | 1.082207 |
| C24 | H25 | 1.077960 |
| C24 | C26 | 1.379693 |
| C26 | C27 | 1.454421 |
| C27 | C28 | 1.394463 |
| C28 | C30 | 1.391364 |
| C28 | H29 | 1.084215 |
| C30 | C32 | 1.394167 |
| C30 | H31 | 1.084737 |
| C32 | C34 | 1.391841 |
| C32 | H33 | 1.083896 |
| C34 | H35 | 1.083724 |
| O36 | H37 | 0.998622 |
| O38 | C40 | 1.255693 |
| O39 | C40 | 1.252401 |
| C40 | C41 | 1.557851 |
| C41 | F43 | 1.349223 |
| C41 | F44 | 1.358965 |
| C41 | F42 | 1.358840 |
| O45 | C47 | 1.259089 |
| O46 | C47 | 1.245507 |
| C47 | C48 | 1.560634 |
| C48 | F51 | 1.356827 |
| C48 | F49 | 1.363018 |
| C48 | F50 | 1.351198 |
| O52 | C54 | 1.262394 |
| O53 | C54 | 1.247945 |
| C54 | C55 | 1.560566 |
| C55 | F56 | 1.358730 |
| C55 | F57 | 1.347437 |
| C55 | F58 | 1.356841 |
| O59 | C61 | 1.265964 |
| O60 | C61 | 1.246110 |
| C61 | C62 | 1.561396 |
| C62 | F65 | 1.358724 |
| C62 | F63 | 1.362366 |
| C62 | F64 | 1.351282 |
| O66 | C68 | 1.275611 |
| O67 | C68 | 1.239851 |
| C68 | C69 | 1.559527 |
| C69 | F72 | 1.352234 |
| C69 | F71 | 1.360207 |
| C69 | F70 | 1.352331 |
| O73 | H74 | 0.971784 |
| O73 | H75 | 0.999069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8330.63699920896215 | Eh |
| Nuclear Repulsion | 14787.45537006263112 | Eh |
| Electronic Energy | -23118.09235713708404 | Eh |
| One Electron Energy | -41062.88414409429242 | Eh |
| Two Electron Energy | 17944.79178695720839 | Eh |
| Potential Energy | -16639.94628543251019 | Eh |
| Kinetic Energy | 8309.30928622354986 | Eh |
| Virial Ratio | 2.00256672513331 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.897206362 | -13.243524840 | 2.653681523 |
| y | 8.670357833 | -4.664481970 | 4.005875864 |
| z | -38.468138669 | 30.330144556 | -8.137994112 |
| μ [Debye] | 24.021808650 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8330.63699921 | Eh |
| Dispersion correction | -0.21284314 | Eh |
| Final Single Point Energy | -8330.84984234 | Eh |
| Nuclear Repulsion | 14787.45537006 | Eh |
| <S^2> | 8.761 | (expected value: 8.75) |
Report data
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