GENERAL INFO
| Title: | 2CoCu_Cu5mem_Freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451344 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C26H14Co2CuF15N5O12 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 8 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | O39 | 2.025113 |
| Cu1 | N4 | 2.033834 |
| Cu1 | N5 | 2.004785 |
| Cu1 | O9 | 1.958711 |
| Co2 | O61 | 2.086539 |
| Co2 | O54 | 2.087509 |
| Co2 | N8 | 2.099451 |
| Co2 | O9 | 2.100148 |
| Co2 | O67 | 2.100130 |
| Co2 | N7 | 2.107817 |
| Co3 | O9 | 2.042136 |
| Co3 | O53 | 2.091498 |
| Co3 | O73 | 2.163705 |
| Co3 | O40 | 2.086098 |
| Co3 | O60 | 2.073226 |
| Co3 | O47 | 2.085033 |
| N4 | C11 | 1.339824 |
| N4 | C19 | 1.355627 |
| N5 | C23 | 1.327499 |
| N5 | C20 | 1.379206 |
| N6 | C23 | 1.404435 |
| N6 | C24 | 1.367373 |
| N6 | C21 | 1.375705 |
| N7 | C23 | 1.335152 |
| N7 | C28 | 1.341203 |
| N8 | C29 | 1.354891 |
| N8 | C36 | 1.339562 |
| O9 | H10 | 1.001112 |
| C11 | C13 | 1.391299 |
| C11 | H12 | 1.083143 |
| C13 | H14 | 1.083742 |
| C13 | C15 | 1.394619 |
| C15 | H16 | 1.084708 |
| C15 | C17 | 1.390938 |
| C17 | C19 | 1.394907 |
| C17 | H18 | 1.084085 |
| C19 | C20 | 1.451679 |
| C20 | C21 | 1.378248 |
| C21 | H22 | 1.077983 |
| C24 | H25 | 1.082030 |
| C24 | C26 | 1.364740 |
| C26 | H27 | 1.080720 |
| C26 | C28 | 1.418114 |
| C28 | C29 | 1.467052 |
| C29 | C30 | 1.396571 |
| C30 | C32 | 1.391625 |
| C30 | H31 | 1.082706 |
| C32 | H33 | 1.084611 |
| C32 | C34 | 1.392391 |
| C34 | H35 | 1.083970 |
| C34 | C36 | 1.393001 |
| C36 | H37 | 1.083586 |
| C38 | O39 | 1.259593 |
| C38 | C41 | 1.559703 |
| C38 | O40 | 1.250492 |
| C41 | F44 | 1.348973 |
| C41 | F43 | 1.355306 |
| C41 | F42 | 1.361222 |
| C45 | C48 | 1.558230 |
| C45 | O46 | 1.249131 |
| C45 | O47 | 1.259225 |
| C48 | F50 | 1.351409 |
| C48 | F51 | 1.361647 |
| C48 | F49 | 1.359495 |
| C52 | O53 | 1.252102 |
| C52 | C55 | 1.558241 |
| C52 | O54 | 1.255410 |
| C55 | F58 | 1.358918 |
| C55 | F57 | 1.349551 |
| C55 | F56 | 1.359623 |
| C59 | O61 | 1.256781 |
| C59 | O60 | 1.251456 |
| C59 | C62 | 1.559249 |
| C62 | F64 | 1.359647 |
| C62 | F65 | 1.349723 |
| C62 | F63 | 1.358493 |
| C66 | O68 | 1.245150 |
| C66 | O67 | 1.266293 |
| C66 | C69 | 1.560296 |
| C69 | F70 | 1.360168 |
| C69 | F72 | 1.350914 |
| C69 | F71 | 1.360918 |
| O73 | H74 | 0.971717 |
| O73 | H75 | 0.972231 |
Solvation input
| CPCM Dielectric | -0.08678132958611Eh |
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 | -8082.01524031372901 | Eh |
| Nuclear Repulsion | 14499.54287411040059 | Eh |
| Electronic Energy | -22581.47133309454512 | Eh |
| One Electron Energy | -40135.41609154708567 | Eh |
| Two Electron Energy | 17553.94475845254055 | Eh |
| Potential Energy | -16143.04245331974380 | Eh |
| Kinetic Energy | 8061.02721300601479 | Eh |
| Virial Ratio | 2.00260364178821 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.022571583 | -12.656309492 | 4.366262091 |
| y | 25.033758679 | -19.118842535 | 5.914916144 |
| z | 38.602327877 | -30.470605396 | 8.131722481 |
| μ [Debye] | 27.864342545 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8082.01524031 | Eh |
| Dispersion correction | -0.15862986 | Eh |
| Final Single Point Energy | -8082.17387017 | Eh |
| CPCM Dielectric | -0.08678133 | Eh |
| Nuclear Repulsion | 14499.54287411 | Eh |
| Zero point vibrational energy | 0.41834887 | Eh |
| <S^2> | 15.769 | (expected value: 15.75) |
| Total enthalpy | -8081.69241858 | Eh |
| Electronic entropy | 0.00196337 | Eh |
| Vibrational entropy | 0.11255692 | Eh |
| Rotational entropy | 0.01896681 | Eh |
| Translational entropy | 0.02220789 | Eh |
| Final entropy | 0.15569499 | Eh |
| Final Gibbs free energy | -8081.84811357 | Eh |
Report data
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