GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-21-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472486 |
| 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 | 1.400958 |
| C1 | H20 | 1.090837 |
| C1 | C6 | 1.386697 |
| C2 | N3 | 1.350915 |
| C2 | C7 | 1.475322 |
| N3 | C4 | 1.346870 |
| N3 | Ir9 | 2.172931 |
| C4 | C5 | 1.391750 |
| C4 | C11 | 1.499582 |
| C5 | H21 | 1.090717 |
| C5 | C6 | 1.393898 |
| C6 | H22 | 1.092761 |
| C7 | H27 | 1.190735 |
| C7 | P8 | 1.825014 |
| C7 | H28 | 1.098434 |
| P8 | C23 | 1.821868 |
| P8 | C24 | 1.815851 |
| P8 | Ir9 | 2.304444 |
| Ir9 | H40 | 1.590524 |
| Ir9 | C12 | 2.051266 |
| Ir9 | H36 | 1.784677 |
| Ir9 | H41 | 1.917521 |
| Ir9 | P10 | 2.294252 |
| P10 | C11 | 1.844028 |
| P10 | C29 | 1.820317 |
| P10 | C30 | 1.819790 |
| C11 | H26 | 1.099553 |
| C11 | H25 | 1.109976 |
| C12 | C17 | 1.409960 |
| C12 | C13 | 1.411122 |
| C13 | H31 | 1.093166 |
| C13 | C14 | 1.395333 |
| C14 | H32 | 1.094145 |
| C14 | C15 | 1.393848 |
| C15 | H33 | 1.092809 |
| C15 | C16 | 1.393273 |
| C16 | H34 | 1.094011 |
| C16 | C17 | 1.395734 |
| C17 | H35 | 1.094810 |
| O18 | H39 | 0.962692 |
| O19 | H37 | 0.962927 |
| O19 | H38 | 1.107033 |
| C23 | H42 | 1.100323 |
| C23 | H43 | 1.100479 |
| C23 | H44 | 1.098773 |
| C24 | H45 | 1.100732 |
| C24 | H47 | 1.099415 |
| C24 | H46 | 1.106293 |
| C29 | H53 | 1.100268 |
| C29 | H51 | 1.100315 |
| C29 | H52 | 1.098966 |
| C30 | H48 | 1.100367 |
| C30 | H50 | 1.099508 |
| C30 | H49 | 1.099911 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09012340 | Eh |
| Nuclear Repulsion | 2781.44446227 | Eh |
| Electronic Energy | -4437.53458567 | Eh |
| One Electron Energy | -7845.19856398 | Eh |
| Two Electron Energy | 3407.66397831 | Eh |
| Potential Energy | -3232.21543754 | Eh |
| Kinetic Energy | 1576.12531414 | Eh |
| Virial Ratio | 2.05073506 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.02235 | -32.87866 | 1.14369 |
| y | -4.04262 | 4.93559 | 0.89297 |
| z | 12.36261 | -13.23841 | -0.87580 |
| μ [Debye] | 4.30792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.0901234 | Eh |
| Dispersion correction | -0.07976241 | Eh |
| Final Single Point Energy | -1656.16988581 | Eh |
| Nuclear Repulsion | 2781.44446227 | Eh |
| Zero point vibrational energy | 0.43125605 | Eh |
| Total enthalpy | -1655.70981785 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04406573 | Eh |
| Rotational entropy | 0.01667294 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08198408 | Eh |
| Final Gibbs free energy | -1655.79180193 | Eh |
Report data
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