GENERAL INFO
| Title: | /Homo_Heterometallics 2Cu_dimer |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494161 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C44H24Cu4F18N10O14 |
| Calculation type: | Single point |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | O3 | 1.954844 |
| Cu1 | O37 | 1.970508 |
| Cu1 | N20 | 1.974768 |
| Cu1 | N5 | 2.036583 |
| Cu2 | N36 | 2.005952 |
| Cu2 | O3 | 1.944345 |
| Cu2 | O44 | 1.982483 |
| Cu2 | N26 | 2.031252 |
| O3 | H4 | 0.972403 |
| N5 | C14 | 1.360175 |
| N5 | C6 | 1.339707 |
| C6 | H7 | 1.081061 |
| C6 | C8 | 1.391328 |
| C8 | C10 | 1.393060 |
| C8 | H9 | 1.083339 |
| C10 | H11 | 1.084302 |
| C10 | C12 | 1.390888 |
| C12 | H13 | 1.083625 |
| C12 | C14 | 1.393044 |
| C14 | C15 | 1.453198 |
| C15 | C16 | 1.380483 |
| C15 | N20 | 1.373523 |
| C16 | N18 | 1.378562 |
| C16 | H17 | 1.077629 |
| N18 | C21 | 1.367233 |
| N18 | C19 | 1.402758 |
| C19 | N26 | 1.332788 |
| C19 | N20 | 1.321411 |
| C21 | C23 | 1.366749 |
| C21 | H22 | 1.081809 |
| C23 | C25 | 1.416274 |
| C23 | H24 | 1.080731 |
| C25 | C27 | 1.465427 |
| C25 | N26 | 1.336956 |
| C27 | N36 | 1.358466 |
| C27 | C28 | 1.393505 |
| C28 | H29 | 1.082801 |
| C28 | C30 | 1.392455 |
| C30 | H31 | 1.084100 |
| C30 | C32 | 1.391680 |
| C32 | H33 | 1.083333 |
| C32 | C34 | 1.392732 |
| C34 | N36 | 1.338524 |
| C34 | H35 | 1.081455 |
| O37 | C39 | 1.278142 |
| O38 | C39 | 1.231182 |
| C39 | C40 | 1.564198 |
| C40 | F43 | 1.356294 |
| C40 | F42 | 1.363074 |
| C40 | F41 | 1.355750 |
| O44 | C46 | 1.281104 |
| O45 | C46 | 1.229160 |
| C46 | C47 | 1.565404 |
| C47 | F49 | 1.353114 |
| C47 | F50 | 1.357383 |
| C47 | F48 | 1.363162 |
| O51 | C53 | 1.261766 |
| O52 | C53 | 1.245018 |
| C53 | C54 | 1.566866 |
| C54 | F57 | 1.355128 |
| C54 | F56 | 1.360038 |
| C54 | F55 | 1.369950 |
| Cu58 | N62 | 2.036315 |
| Cu58 | O94 | 1.970113 |
| Cu58 | O60 | 1.952272 |
| Cu58 | N77 | 1.974936 |
| Cu59 | O101 | 1.982000 |
| Cu59 | N93 | 2.006566 |
| Cu59 | O60 | 1.944985 |
| Cu59 | N83 | 2.031399 |
| O60 | H61 | 0.972337 |
| N62 | C71 | 1.360088 |
| N62 | C63 | 1.339704 |
| C63 | H64 | 1.081124 |
| C63 | C65 | 1.391390 |
| C65 | C67 | 1.393082 |
| C65 | H66 | 1.083307 |
| C67 | C69 | 1.390882 |
| C67 | H68 | 1.084317 |
| C69 | H70 | 1.083639 |
| C69 | C71 | 1.392979 |
| C71 | C72 | 1.452928 |
| C72 | N77 | 1.373578 |
| C72 | C73 | 1.380421 |
| C73 | N75 | 1.378627 |
| C73 | H74 | 1.077636 |
| N75 | C76 | 1.402706 |
| N75 | C78 | 1.367443 |
| C76 | N83 | 1.332723 |
| C76 | N77 | 1.321405 |
| C78 | H79 | 1.081797 |
| C78 | C80 | 1.366638 |
| C80 | C82 | 1.416249 |
| C80 | H81 | 1.080734 |
| C82 | C84 | 1.465336 |
| C82 | N83 | 1.336814 |
| C84 | C85 | 1.393487 |
| C84 | N93 | 1.358415 |
| C85 | C87 | 1.392458 |
| C85 | H86 | 1.082798 |
| C87 | H88 | 1.084106 |
| C87 | C89 | 1.391685 |
| C89 | C91 | 1.392777 |
| C89 | H90 | 1.083345 |
| C91 | N93 | 1.338508 |
| C91 | H92 | 1.081427 |
| O94 | C96 | 1.278298 |
| O95 | C96 | 1.231132 |
| C96 | C97 | 1.564248 |
| C97 | F100 | 1.356476 |
| C97 | F99 | 1.362679 |
| C97 | F98 | 1.355914 |
| O101 | C103 | 1.280792 |
| O102 | C103 | 1.229323 |
| C103 | C104 | 1.565424 |
| C104 | F107 | 1.356638 |
| C104 | F106 | 1.353564 |
| C104 | F105 | 1.363505 |
| O108 | C110 | 1.262066 |
| O109 | C110 | 1.244743 |
| C110 | C111 | 1.566952 |
| C111 | F114 | 1.355151 |
| C111 | F113 | 1.360102 |
| C111 | F112 | 1.370033 |
Solvation input
| CPCM Dielectric | -0.16566780093719Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.6800 |
| O | 1.8240 |
| H | 1.3200 |
| N | 1.8600 |
| C | 2.0400 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -11654.49167401431987 | Eh |
| Nuclear Repulsion | 27280.45735364790380 | Eh |
| Electronic Energy | -38934.78335986128513 | Eh |
| One Electron Energy | -70625.66471876399009 | Eh |
| Two Electron Energy | 31690.88135890270496 | Eh |
| Potential Energy | -23278.91949439436939 | Eh |
| Kinetic Energy | 11624.42782038004952 | Eh |
| Virial Ratio | 2.00258626524237 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.010957120 | 0.035455663 | 0.024498543 |
| y | 0.003984138 | 0.000078995 | 0.004063134 |
| z | -0.746819674 | 0.508021940 | -0.238797734 |
| μ [Debye] | 0.610248833 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -11654.49167401 | Eh |
| Dispersion correction | -0.28926623 | Eh |
| Final Single Point Energy | -11654.78094024 | Eh |
| CPCM Dielectric | -0.1656678 | Eh |
| Nuclear Repulsion | 27280.45735365 | Eh |
| Zero point vibrational energy | 0.67754285 | Eh |
| <S^2> | 6.008 | (expected value: 6) |
| Total enthalpy | -11654.01556099 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.15805474 | Eh |
| Rotational entropy | 0.0197647 | Eh |
| Translational entropy | 0.0227187 | Eh |
| Final entropy | 0.20205774 | Eh |
| Final Gibbs free energy | -11654.21761873 | Eh |
Report data
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