GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-20-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492678 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.410773 |
| C1 | H25 | 1.098237 |
| C1 | C6 | 1.395835 |
| C2 | Ir7 | 2.032313 |
| C2 | C3 | 1.409175 |
| C3 | H29 | 1.095177 |
| C3 | C4 | 1.395325 |
| C4 | H28 | 1.094244 |
| C4 | C5 | 1.394706 |
| C5 | H27 | 1.092839 |
| C5 | C6 | 1.394496 |
| C6 | H26 | 1.094018 |
| Ir7 | H30 | 1.530639 |
| Ir7 | N11 | 2.149355 |
| Ir7 | P17 | 2.285987 |
| Ir7 | P8 | 2.306288 |
| P8 | C9 | 1.768135 |
| P8 | C36 | 1.825267 |
| P8 | C40 | 1.834033 |
| C9 | C10 | 1.410401 |
| C9 | H24 | 1.095961 |
| C10 | C15 | 1.428111 |
| C10 | N11 | 1.383014 |
| N11 | C12 | 1.351080 |
| C12 | C13 | 1.386320 |
| C12 | C16 | 1.512284 |
| C13 | H19 | 1.090301 |
| C13 | C14 | 1.404300 |
| C14 | H20 | 1.093728 |
| C14 | C15 | 1.372457 |
| C15 | H18 | 1.090902 |
| C16 | H21 | 1.105088 |
| C16 | P17 | 1.854023 |
| C16 | H22 | 1.106109 |
| P17 | C48 | 1.827492 |
| P17 | C44 | 1.817295 |
| H23 | O34 | 0.988457 |
| O31 | H33 | 0.981162 |
| O31 | H32 | 0.965469 |
| O34 | H35 | 0.968259 |
| C36 | H37 | 1.100784 |
| C36 | H38 | 1.099896 |
| C36 | H39 | 1.098694 |
| C40 | H43 | 1.099989 |
| C40 | H42 | 1.100532 |
| C40 | H41 | 1.099997 |
| C44 | H45 | 1.101042 |
| C44 | H46 | 1.100669 |
| C44 | H47 | 1.104983 |
| C48 | H50 | 1.099850 |
| C48 | H51 | 1.098062 |
| C48 | H49 | 1.098440 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.92326467 | Eh |
| Nuclear Repulsion | 2702.99204004 | Eh |
| Electronic Energy | -4357.91530471 | Eh |
| One Electron Energy | -7686.96031126 | Eh |
| Two Electron Energy | 3329.04500655 | Eh |
| Potential Energy | -3230.00158836 | Eh |
| Kinetic Energy | 1575.07832369 | Eh |
| Virial Ratio | 2.05069268 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.68686 | -27.93464 | 0.75223 |
| y | -13.11910 | 13.93879 | 0.81969 |
| z | 38.58687 | -39.01860 | -0.43173 |
| μ [Debye] | 3.03331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.92326467 | Eh |
| Dispersion correction | -0.07511076 | Eh |
| Final Single Point Energy | -1654.99837543 | Eh |
| Nuclear Repulsion | 2702.99204004 | Eh |
| Zero point vibrational energy | 0.41760426 | Eh |
| Total enthalpy | -1654.55061074 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04727092 | Eh |
| Rotational entropy | 0.01668537 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08519635 | Eh |
| Final Gibbs free energy | -1654.63580708 | Eh |
Report data
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