GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-21-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472546 |
| 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 | 1.400845 |
| C1 | H20 | 1.090836 |
| C1 | C6 | 1.386744 |
| C2 | N3 | 1.350861 |
| C2 | C7 | 1.475526 |
| N3 | C4 | 1.346894 |
| N3 | Ir9 | 2.173219 |
| C4 | C5 | 1.391797 |
| C4 | C11 | 1.499489 |
| C5 | H21 | 1.090716 |
| C5 | C6 | 1.393824 |
| C6 | H22 | 1.092758 |
| C7 | H27 | 1.189222 |
| C7 | P8 | 1.825302 |
| C7 | H28 | 1.098434 |
| P8 | Ir9 | 2.304856 |
| P8 | C23 | 1.821970 |
| P8 | C24 | 1.815881 |
| Ir9 | H40 | 1.590370 |
| Ir9 | H36 | 1.785580 |
| Ir9 | C12 | 2.051310 |
| Ir9 | H41 | 1.916800 |
| Ir9 | P10 | 2.294311 |
| P10 | C11 | 1.843708 |
| P10 | C29 | 1.820241 |
| P10 | C30 | 1.819684 |
| C11 | H26 | 1.099543 |
| C11 | H25 | 1.110085 |
| C12 | C13 | 1.410946 |
| C12 | C17 | 1.409919 |
| C13 | H31 | 1.093203 |
| C13 | C14 | 1.395349 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393863 |
| C15 | H33 | 1.092809 |
| C15 | C16 | 1.393307 |
| C16 | C17 | 1.395730 |
| C16 | H34 | 1.094014 |
| C17 | H35 | 1.094845 |
| O18 | H39 | 0.962697 |
| O19 | H37 | 0.962900 |
| O19 | H38 | 1.107221 |
| C23 | H42 | 1.100335 |
| C23 | H43 | 1.100440 |
| C23 | H44 | 1.098785 |
| C24 | H45 | 1.100739 |
| C24 | H47 | 1.099371 |
| C24 | H46 | 1.106365 |
| C29 | H51 | 1.100313 |
| C29 | H53 | 1.100248 |
| C29 | H52 | 1.098958 |
| C30 | H49 | 1.099926 |
| C30 | H48 | 1.100357 |
| C30 | H50 | 1.099527 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09009867 | Eh |
| Nuclear Repulsion | 2781.64642697 | Eh |
| Electronic Energy | -4437.73652564 | Eh |
| One Electron Energy | -7845.59249079 | Eh |
| Two Electron Energy | 3407.85596515 | Eh |
| Potential Energy | -3232.21657722 | Eh |
| Kinetic Energy | 1576.12647855 | Eh |
| Virial Ratio | 2.05073427 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.04057 | -32.90490 | 1.13567 |
| y | -3.32277 | 4.20676 | 0.88399 |
| z | 12.50864 | -13.39596 | -0.88733 |
| μ [Debye] | 4.29747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.09009867 | Eh |
| Dispersion correction | -0.0797941 | Eh |
| Final Single Point Energy | -1656.16989277 | Eh |
| Nuclear Repulsion | 2781.64642697 | Eh |
| Zero point vibrational energy | 0.431327 | Eh |
| Total enthalpy | -1655.70977158 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04389928 | Eh |
| Rotational entropy | 0.01667277 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08181745 | Eh |
| Final Gibbs free energy | -1655.79158903 | Eh |
Report data
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