GENERAL INFO
| Title: | 2NiCu_Cu_6mem_Cu1_NBO_Nspecific |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451552 |
| 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 | O38 | 2.008372 |
| Cu1 | N4 | 1.997652 |
| Cu1 | N5 | 2.032813 |
| Cu1 | O36 | 1.950203 |
| Ni2 | O52 | 2.057701 |
| Ni2 | N8 | 2.086644 |
| Ni2 | O46 | 2.072710 |
| Ni2 | O36 | 2.034467 |
| Ni2 | N6 | 2.011496 |
| Ni2 | O59 | 2.095497 |
| Ni3 | O66 | 2.080588 |
| Ni3 | O53 | 2.038282 |
| Ni3 | O36 | 2.020318 |
| Ni3 | O39 | 2.060755 |
| Ni3 | O45 | 2.047417 |
| Ni3 | O73 | 2.106749 |
| N4 | C9 | 1.337544 |
| N4 | C17 | 1.354893 |
| N5 | C18 | 1.343349 |
| N5 | C23 | 1.338817 |
| N6 | C26 | 1.376054 |
| N6 | C23 | 1.320043 |
| N7 | C21 | 1.365180 |
| N7 | C23 | 1.408822 |
| N7 | C24 | 1.375320 |
| N8 | C34 | 1.338442 |
| N8 | C27 | 1.356093 |
| C9 | H10 | 1.082588 |
| C9 | C11 | 1.392724 |
| C11 | H12 | 1.083521 |
| C11 | C13 | 1.391386 |
| C13 | C15 | 1.392744 |
| C13 | H14 | 1.084459 |
| C15 | H16 | 1.082924 |
| C15 | C17 | 1.394023 |
| C17 | C18 | 1.465125 |
| C18 | C19 | 1.414821 |
| C19 | C21 | 1.366280 |
| C19 | H20 | 1.080593 |
| C21 | H22 | 1.082211 |
| C24 | C26 | 1.381094 |
| C24 | H25 | 1.078016 |
| C26 | C27 | 1.455889 |
| C27 | C28 | 1.395372 |
| C28 | H29 | 1.084288 |
| C28 | C30 | 1.391519 |
| C30 | H31 | 1.084763 |
| C30 | C32 | 1.394243 |
| C32 | C34 | 1.392928 |
| C32 | H33 | 1.083997 |
| C34 | H35 | 1.084276 |
| O36 | H37 | 1.003351 |
| O38 | C40 | 1.263366 |
| O39 | C40 | 1.246479 |
| C40 | C41 | 1.558987 |
| C41 | F43 | 1.347575 |
| C41 | F44 | 1.356874 |
| C41 | F42 | 1.358145 |
| O45 | C47 | 1.254978 |
| O46 | C47 | 1.250654 |
| C47 | C48 | 1.559450 |
| C48 | F51 | 1.354704 |
| C48 | F49 | 1.363343 |
| C48 | F50 | 1.351061 |
| O52 | C54 | 1.254647 |
| O53 | C54 | 1.254310 |
| C54 | C55 | 1.559885 |
| C55 | F56 | 1.358191 |
| C55 | F57 | 1.349819 |
| C55 | F58 | 1.360718 |
| O59 | C61 | 1.262619 |
| O60 | C61 | 1.248255 |
| C61 | C62 | 1.560652 |
| C62 | F65 | 1.362365 |
| C62 | F63 | 1.359071 |
| C62 | F64 | 1.351525 |
| O66 | C68 | 1.271340 |
| O67 | C68 | 1.241473 |
| C68 | C69 | 1.560399 |
| C69 | F72 | 1.351208 |
| C69 | F71 | 1.361936 |
| C69 | F70 | 1.354957 |
| O73 | H74 | 0.971217 |
| O73 | H75 | 0.999903 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8330.63853830517655 | Eh |
| Nuclear Repulsion | 14783.39687212015451 | Eh |
| Electronic Energy | -23114.03541541290906 | Eh |
| One Electron Energy | -41055.43503534821502 | Eh |
| Two Electron Energy | 17941.39961993530596 | Eh |
| Potential Energy | -16639.94332035890693 | Eh |
| Kinetic Energy | 8309.30478205373220 | Eh |
| Virial Ratio | 2.00256745381365 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.378759927 | -12.330632381 | 5.048127546 |
| y | 11.888534721 | -10.758714345 | 1.129820376 |
| z | -38.832646351 | 30.345696215 | -8.486950136 |
| μ [Debye] | 25.263529695 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8330.63853831 | Eh |
| Dispersion correction | -0.21234912 | Eh |
| Final Single Point Energy | -8330.85088743 | Eh |
| Nuclear Repulsion | 14783.39687212 | Eh |
| <S^2> | 8.761 | (expected value: 8.75) |
Report data
This HTML file
