GENERAL INFO
| Title: | /_Ir(ppy)2(dtb-bpy)_+/0e- Ir(ppy)2(dtb-bpy)_+1H+ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478824 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C40H41IrN4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.092649 |
| C1 | C3 | 1.384976 |
| C1 | N54 | 1.337387 |
| C3 | C4 | 1.401989 |
| C3 | H58 | 1.091987 |
| C4 | C5 | 1.396152 |
| C4 | C60 | 1.523361 |
| C5 | H6 | 1.088244 |
| C5 | C7 | 1.394454 |
| C7 | C8 | 1.475217 |
| C7 | N54 | 1.348252 |
| C8 | N55 | 1.352029 |
| C8 | C9 | 1.396045 |
| C9 | C11 | 1.390643 |
| C9 | H10 | 1.090339 |
| C11 | C12 | 1.392978 |
| C11 | H86 | 1.093143 |
| C12 | C13 | 1.389456 |
| C12 | H59 | 1.092457 |
| C13 | N55 | 1.337074 |
| C13 | H14 | 1.092427 |
| C15 | Ir53 | 2.001075 |
| C15 | C16 | 1.403207 |
| C15 | C24 | 1.417727 |
| C16 | H17 | 1.094113 |
| C16 | C18 | 1.395547 |
| C18 | C20 | 1.398946 |
| C18 | H19 | 1.095169 |
| C20 | H21 | 1.093813 |
| C20 | C22 | 1.390706 |
| C22 | C24 | 1.402292 |
| C22 | H23 | 1.093786 |
| C24 | C25 | 1.460064 |
| C25 | C26 | 1.398840 |
| C25 | N56 | 1.360543 |
| C26 | C28 | 1.387694 |
| C26 | H27 | 1.091120 |
| C28 | H29 | 1.093509 |
| C28 | C30 | 1.395208 |
| C30 | H31 | 1.091925 |
| C30 | C32 | 1.385657 |
| C32 | H33 | 1.090989 |
| C32 | N56 | 1.340620 |
| C34 | Ir53 | 2.000541 |
| C34 | C35 | 1.403089 |
| C34 | C43 | 1.417917 |
| C35 | H36 | 1.094262 |
| C35 | C37 | 1.395511 |
| C37 | C39 | 1.399247 |
| C37 | H38 | 1.095177 |
| C39 | C41 | 1.390664 |
| C39 | H40 | 1.093808 |
| C41 | C43 | 1.402454 |
| C41 | H42 | 1.093896 |
| C43 | C44 | 1.459728 |
| C44 | C45 | 1.399401 |
| C44 | N57 | 1.361153 |
| C45 | H46 | 1.090926 |
| C45 | C47 | 1.387933 |
| C47 | H48 | 1.093445 |
| C47 | C49 | 1.395416 |
| C49 | C51 | 1.386047 |
| C49 | H50 | 1.091856 |
| C51 | H52 | 1.090910 |
| C51 | N57 | 1.340755 |
| Ir53 | N56 | 2.040280 |
| Ir53 | N57 | 2.037916 |
| Ir53 | N54 | 2.123686 |
| Ir53 | N55 | 2.126909 |
| C60 | C74 | 1.529309 |
| C60 | C70 | 1.537503 |
| C60 | C78 | 1.537311 |
| C61 | C66 | 1.455634 |
| C61 | C62 | 1.454537 |
| C61 | C82 | 1.454230 |
| C62 | H64 | 1.117695 |
| C62 | H65 | 1.101512 |
| C62 | H63 | 1.101056 |
| C66 | H68 | 1.117242 |
| C66 | H69 | 1.099235 |
| C66 | H67 | 1.102758 |
| C70 | H71 | 1.103322 |
| C70 | H72 | 1.104150 |
| C70 | H73 | 1.104223 |
| C74 | H75 | 1.103236 |
| C74 | H76 | 1.103800 |
| C74 | H77 | 1.103909 |
| C78 | H81 | 1.103201 |
| C78 | H79 | 1.104120 |
| C78 | H80 | 1.104172 |
| C82 | H84 | 1.118094 |
| C82 | H85 | 1.101017 |
| C82 | H83 | 1.100271 |
Solvation input
| CPCM Dielectric | -0.22649666502046Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| Ir | 2.4000 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -19597.03088083895636 | Eh |
| Nuclear Repulsion | 8682.59598072049084 | Eh |
| Electronic Energy | -28279.40013051274218 | Eh |
| One Electron Energy | -44074.65675700928114 | Eh |
| Two Electron Energy | 15795.25662649653896 | Eh |
| Potential Energy | -46923.77846995694563 | Eh |
| Kinetic Energy | 27326.74758911798926 | Eh |
| Virial Ratio | 1.71713733282489 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -71.014980356 | 61.768593293 | -9.246387063 |
| y | 3.305392140 | -9.607143439 | -6.301751299 |
| z | 19.238428956 | -14.802212421 | 4.436216535 |
| μ [Debye] | 30.595452675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -19597.03088084 | Eh |
| Dispersion correction | -0.13642045 | Eh |
| Final Single Point Energy | -19597.23271639 | Eh |
| CPCM Dielectric | -0.22649667 | Eh |
| Nuclear Repulsion | 8682.59598072 | Eh |
| Zero point vibrational energy | 0.71724424 | Eh |
| Total enthalpy | -19596.47259606 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07050367 | Eh |
| Rotational entropy | 0.01811383 | Eh |
| Translational entropy | 0.02176219 | Eh |
| Final entropy | 0.1103797 | Eh |
| Final Gibbs free energy | -19596.58297576 | Eh |
Report data
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