GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-20-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472737 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.097023 |
| C1 | C6 | 1.395362 |
| C1 | C2 | 1.412053 |
| C2 | Ir7 | 2.030072 |
| C2 | C3 | 1.410285 |
| C3 | C4 | 1.395477 |
| C3 | H29 | 1.095462 |
| C4 | C5 | 1.394982 |
| C4 | H28 | 1.094374 |
| C5 | C6 | 1.394859 |
| C5 | H27 | 1.092870 |
| C6 | H26 | 1.094255 |
| Ir7 | H30 | 1.645338 |
| Ir7 | P17 | 2.275397 |
| Ir7 | N11 | 2.153741 |
| Ir7 | P8 | 2.294811 |
| P8 | C9 | 1.808204 |
| P8 | C36 | 1.822216 |
| P8 | C40 | 1.832179 |
| C9 | C10 | 1.456064 |
| C9 | H23 | 1.340521 |
| C9 | H24 | 1.099149 |
| C10 | C15 | 1.409521 |
| C10 | N11 | 1.364641 |
| N11 | C12 | 1.352136 |
| C12 | C16 | 1.505527 |
| C12 | C13 | 1.389393 |
| C13 | H19 | 1.090653 |
| C13 | C14 | 1.396864 |
| C14 | H20 | 1.092839 |
| C14 | C15 | 1.381775 |
| C15 | H18 | 1.091165 |
| C16 | H22 | 1.104794 |
| C16 | H21 | 1.101314 |
| C16 | P17 | 1.855492 |
| P17 | C48 | 1.827599 |
| P17 | C44 | 1.823639 |
| H23 | O34 | 1.288861 |
| O31 | H33 | 1.115781 |
| O31 | H32 | 0.964452 |
| H33 | O34 | 1.308416 |
| O34 | H35 | 0.962866 |
| C36 | H38 | 1.100644 |
| C36 | H37 | 1.099381 |
| C36 | H39 | 1.099230 |
| C40 | H42 | 1.100407 |
| C40 | H41 | 1.101023 |
| C40 | H43 | 1.099260 |
| C44 | H47 | 1.099638 |
| C44 | H45 | 1.100345 |
| C44 | H46 | 1.100386 |
| C48 | H50 | 1.100788 |
| C48 | H51 | 1.099399 |
| C48 | H49 | 1.099947 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90615585 | Eh |
| Nuclear Repulsion | 2725.34676925 | Eh |
| Electronic Energy | -4380.25292509 | Eh |
| One Electron Energy | -7732.48784218 | Eh |
| Two Electron Energy | 3352.23491708 | Eh |
| Potential Energy | -3230.08222840 | Eh |
| Kinetic Energy | 1575.17607255 | Eh |
| Virial Ratio | 2.05061662 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.13820 | -27.57835 | 1.55985 |
| y | -17.04880 | 18.06536 | 1.01657 |
| z | 33.09333 | -33.54415 | -0.45081 |
| μ [Debye] | 4.86923 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90615585 | Eh |
| Dispersion correction | -0.07536349 | Eh |
| Final Single Point Energy | -1654.98151934 | Eh |
| Nuclear Repulsion | 2725.34676925 | Eh |
| Zero point vibrational energy | 0.41022557 | Eh |
| Total enthalpy | -1654.54280761 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04357357 | Eh |
| Rotational entropy | 0.01666315 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08147678 | Eh |
| Final Gibbs free energy | -1654.6242844 | Eh |
Report data
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