GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-21-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472738 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.401353 |
| C1 | H20 | 1.090791 |
| C1 | C6 | 1.386607 |
| C2 | N3 | 1.350753 |
| C2 | C7 | 1.475330 |
| N3 | C4 | 1.346860 |
| N3 | Ir9 | 2.171912 |
| C4 | C5 | 1.391792 |
| C4 | C11 | 1.499661 |
| C5 | H21 | 1.090652 |
| C5 | C6 | 1.394323 |
| C6 | H22 | 1.092604 |
| C7 | H27 | 1.190639 |
| C7 | P8 | 1.825475 |
| C7 | H28 | 1.098688 |
| P8 | C23 | 1.822370 |
| P8 | C24 | 1.815781 |
| P8 | Ir9 | 2.303851 |
| Ir9 | H40 | 1.590122 |
| Ir9 | H36 | 1.783562 |
| Ir9 | C12 | 2.051099 |
| Ir9 | H41 | 1.922060 |
| Ir9 | P10 | 2.294093 |
| P10 | C11 | 1.843382 |
| P10 | C29 | 1.820267 |
| P10 | C30 | 1.819907 |
| C11 | H26 | 1.099758 |
| C11 | H25 | 1.110168 |
| C12 | C13 | 1.410667 |
| C12 | C17 | 1.410361 |
| C13 | H31 | 1.093420 |
| C13 | C14 | 1.395289 |
| C14 | H32 | 1.093970 |
| C14 | C15 | 1.394418 |
| C15 | C16 | 1.393035 |
| C15 | H33 | 1.092664 |
| C16 | C17 | 1.395419 |
| C16 | H34 | 1.094289 |
| C17 | H35 | 1.094605 |
| O18 | H39 | 0.962571 |
| O19 | H37 | 0.962732 |
| O19 | H38 | 1.105628 |
| C23 | H42 | 1.100266 |
| C23 | H43 | 1.100645 |
| C23 | H44 | 1.098852 |
| C24 | H45 | 1.100712 |
| C24 | H47 | 1.099380 |
| C24 | H46 | 1.106610 |
| C29 | H53 | 1.100220 |
| C29 | H51 | 1.100296 |
| C29 | H52 | 1.098985 |
| C30 | H49 | 1.100138 |
| C30 | H48 | 1.100303 |
| C30 | H50 | 1.099464 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09007767 | Eh |
| Nuclear Repulsion | 2781.26330126 | Eh |
| Electronic Energy | -4437.35337893 | Eh |
| One Electron Energy | -7844.82191339 | Eh |
| Two Electron Energy | 3407.46853447 | Eh |
| Potential Energy | -3232.21456428 | Eh |
| Kinetic Energy | 1576.12448661 | Eh |
| Virial Ratio | 2.05073558 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.11778 | -32.98833 | 1.12945 |
| y | -3.95260 | 4.87835 | 0.92576 |
| z | 12.27012 | -13.16523 | -0.89511 |
| μ [Debye] | 4.35375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.09007767 | Eh |
| Dispersion correction | -0.079763 | Eh |
| Final Single Point Energy | -1656.16984067 | Eh |
| Nuclear Repulsion | 2781.26330126 | Eh |
| Zero point vibrational energy | 0.43124234 | Eh |
| Total enthalpy | -1655.70978609 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04398798 | Eh |
| Rotational entropy | 0.01667299 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08190637 | Eh |
| Final Gibbs free energy | -1655.79169246 | Eh |
Report data
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