GENERAL INFO
| Title: | 2CoCu_CuApex_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451347 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C26H14Co2CuF15N5O12 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 8 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Co1 | O12 | 2.140093 |
| Co1 | N4 | 2.099876 |
| Co1 | O16 | 2.126689 |
| Co1 | O9 | 2.010866 |
| Co1 | O17 | 2.115218 |
| Co1 | N8 | 2.113850 |
| Co2 | N5 | 2.123176 |
| Co2 | O9 | 2.003198 |
| Co2 | O14 | 2.112712 |
| Co2 | O15 | 2.106548 |
| Co2 | N6 | 2.078201 |
| Cu3 | O9 | 2.178745 |
| Cu3 | O18 | 1.993920 |
| Cu3 | O10 | 1.994555 |
| Cu3 | O13 | 1.989685 |
| Cu3 | O11 | 1.991799 |
| N4 | C28 | 1.339626 |
| N4 | C22 | 1.353957 |
| N5 | C30 | 1.355696 |
| N5 | C32 | 1.341935 |
| N6 | C31 | 1.326959 |
| N6 | C25 | 1.377830 |
| N7 | C31 | 1.408270 |
| N7 | C40 | 1.373559 |
| N7 | C54 | 1.366807 |
| N8 | C31 | 1.339242 |
| N8 | C27 | 1.342683 |
| O9 | H75 | 0.986515 |
| O10 | C21 | 1.260104 |
| O11 | C20 | 1.259495 |
| O12 | C21 | 1.248900 |
| O13 | C26 | 1.259308 |
| O14 | C24 | 1.249001 |
| O15 | C20 | 1.250142 |
| O16 | C23 | 1.255775 |
| O17 | C26 | 1.250208 |
| O18 | C24 | 1.260608 |
| O19 | C23 | 1.256637 |
| C20 | C48 | 1.558122 |
| C21 | C53 | 1.559118 |
| C22 | C34 | 1.397279 |
| C22 | C27 | 1.467537 |
| C23 | C52 | 1.560949 |
| C24 | C51 | 1.559310 |
| C25 | C30 | 1.453733 |
| C25 | C40 | 1.380544 |
| C26 | C71 | 1.558405 |
| C27 | C46 | 1.418020 |
| C28 | C38 | 1.392599 |
| C28 | H29 | 1.083581 |
| C30 | C36 | 1.396230 |
| C32 | H33 | 1.084152 |
| C32 | C44 | 1.391362 |
| C34 | C42 | 1.391470 |
| C34 | H35 | 1.082807 |
| C36 | C49 | 1.390634 |
| C36 | H37 | 1.084122 |
| C38 | H39 | 1.083955 |
| C38 | C42 | 1.392596 |
| C40 | H41 | 1.078123 |
| C42 | H43 | 1.084638 |
| C44 | C49 | 1.395007 |
| C44 | H45 | 1.083961 |
| C46 | C54 | 1.364386 |
| C46 | H47 | 1.080456 |
| C48 | F63 | 1.348466 |
| C48 | F66 | 1.356548 |
| C48 | F64 | 1.358813 |
| C49 | H50 | 1.084807 |
| C51 | F59 | 1.360555 |
| C51 | F56 | 1.349282 |
| C51 | F67 | 1.353652 |
| C52 | F62 | 1.360384 |
| C52 | F58 | 1.359595 |
| C52 | F57 | 1.351048 |
| C53 | F61 | 1.358899 |
| C53 | F65 | 1.348615 |
| C53 | F60 | 1.357021 |
| C54 | H55 | 1.082142 |
| O68 | H70 | 0.986441 |
| O68 | H69 | 0.970993 |
| C71 | F72 | 1.348458 |
| C71 | F74 | 1.357350 |
| C71 | F73 | 1.358297 |
Solvation input
| CPCM Dielectric | -0.08001051632663Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Co | 2.4000 |
| Cu | 1.6800 |
| N | 1.8600 |
| O | 1.8240 |
| C | 2.0400 |
| H | 1.3200 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8079.61514392019762 | Eh |
| Nuclear Repulsion | 14490.09080816842834 | Eh |
| Electronic Energy | -22569.62595377019898 | Eh |
| One Electron Energy | -40113.20335804127535 | Eh |
| Two Electron Energy | 17543.57740427107638 | Eh |
| Potential Energy | -16138.27919497996299 | Eh |
| Kinetic Energy | 8058.66405105976537 | Eh |
| Virial Ratio | 2.00259982209553 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.967029126 | -7.190021860 | 3.777007266 |
| y | -5.861621793 | 4.813438488 | -1.048183305 |
| z | 61.065683247 | -49.844193740 | 11.221489507 |
| μ [Debye] | 30.212805713 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8079.61514392 | Eh |
| Dispersion correction | -0.21004988 | Eh |
| Final Single Point Energy | -8079.82519379 | Eh |
| CPCM Dielectric | -0.08001052 | Eh |
| Nuclear Repulsion | 14490.09080817 | Eh |
| <S^2> | 15.767 | (expected value: 15.75) |
Report data
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