GENERAL INFO
| Title: | 2CoCu_Cu6mem_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451345 |
| 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 |
|---|---|---|
| Cu1 | N8 | 2.011357 |
| Cu1 | O39 | 2.040103 |
| Cu1 | N7 | 2.079144 |
| Cu1 | O9 | 1.955862 |
| Co2 | O54 | 2.089014 |
| Co2 | N4 | 2.133910 |
| Co2 | O61 | 2.090814 |
| Co2 | O9 | 2.069136 |
| Co2 | O67 | 2.127020 |
| Co2 | N5 | 2.055913 |
| Co3 | O40 | 2.072295 |
| Co3 | O9 | 2.054421 |
| Co3 | O53 | 2.070619 |
| Co3 | O73 | 2.164417 |
| Co3 | O60 | 2.074604 |
| Co3 | O47 | 2.106376 |
| N4 | C19 | 1.356239 |
| N4 | C11 | 1.340497 |
| N5 | C23 | 1.323033 |
| N5 | C20 | 1.376399 |
| N6 | C24 | 1.366215 |
| N6 | C21 | 1.374786 |
| N6 | C23 | 1.408281 |
| N7 | C28 | 1.341328 |
| N7 | C23 | 1.335365 |
| N8 | C36 | 1.337784 |
| N8 | C29 | 1.353730 |
| O9 | H10 | 1.005169 |
| C11 | H12 | 1.084320 |
| C11 | C13 | 1.392156 |
| C13 | C15 | 1.394808 |
| C13 | H14 | 1.084039 |
| C15 | C17 | 1.390994 |
| C15 | H16 | 1.084816 |
| C17 | C19 | 1.395953 |
| C17 | H18 | 1.084377 |
| C19 | C20 | 1.454433 |
| C20 | C21 | 1.381750 |
| C21 | H22 | 1.077990 |
| C24 | C26 | 1.366133 |
| C24 | H25 | 1.082166 |
| C26 | C28 | 1.416647 |
| C26 | H27 | 1.080780 |
| C28 | C29 | 1.466790 |
| C29 | C30 | 1.395264 |
| C30 | C32 | 1.392234 |
| C30 | H31 | 1.082776 |
| C32 | C34 | 1.392058 |
| C32 | H33 | 1.084518 |
| C34 | C36 | 1.392720 |
| C34 | H35 | 1.083675 |
| C36 | H37 | 1.083127 |
| C38 | O40 | 1.249275 |
| C38 | O39 | 1.260035 |
| C38 | C41 | 1.558500 |
| C41 | F43 | 1.357749 |
| C41 | F42 | 1.358465 |
| C41 | F44 | 1.348504 |
| C45 | O46 | 1.248727 |
| C45 | C48 | 1.556861 |
| C45 | O47 | 1.261807 |
| C48 | F50 | 1.353322 |
| C48 | F49 | 1.353500 |
| C48 | F51 | 1.363282 |
| C52 | O54 | 1.255018 |
| C52 | O53 | 1.252686 |
| C52 | C55 | 1.558333 |
| C55 | F58 | 1.360301 |
| C55 | F57 | 1.349819 |
| C55 | F56 | 1.358644 |
| C59 | O61 | 1.255159 |
| C59 | O60 | 1.253334 |
| C59 | C62 | 1.559382 |
| C62 | F63 | 1.358588 |
| C62 | F65 | 1.349901 |
| C62 | F64 | 1.359858 |
| C66 | O68 | 1.247867 |
| C66 | O67 | 1.263195 |
| C66 | C69 | 1.560562 |
| C69 | F70 | 1.360852 |
| C69 | F72 | 1.351417 |
| C69 | F71 | 1.360737 |
| O73 | H75 | 0.971473 |
| O73 | H74 | 0.973207 |
Solvation input
| CPCM Dielectric | -0.09834521334859Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.6800 |
| Co | 2.4000 |
| N | 1.8600 |
| O | 1.8240 |
| H | 1.3200 |
| C | 2.0400 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8079.61705938252999 | Eh |
| Nuclear Repulsion | 14517.22129764566125 | Eh |
| Electronic Energy | -22603.73416604509475 | Eh |
| One Electron Energy | -40169.91027102601220 | Eh |
| Two Electron Energy | 17566.17610498091744 | Eh |
| Potential Energy | -16138.24885770701439 | Eh |
| Kinetic Energy | 8058.63179832448532 | Eh |
| Virial Ratio | 2.00260407245091 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.504201910 | -15.538078666 | 7.966123244 |
| y | 22.523507613 | -17.707774997 | 4.815732616 |
| z | 37.892579389 | -29.980601281 | 7.911978108 |
| μ [Debye] | 31.052595728 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8079.61705938 | Eh |
| Dispersion correction | -0.20965584 | Eh |
| Final Single Point Energy | -8079.82671522 | Eh |
| CPCM Dielectric | -0.09834521 | Eh |
| Nuclear Repulsion | 14517.22129765 | Eh |
| <S^2> | 15.765 | (expected value: 15.75) |
Report data
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