GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-21-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492648 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400847 |
| C1 | H20 | 1.090837 |
| C1 | C6 | 1.386745 |
| C2 | N3 | 1.350871 |
| C2 | C7 | 1.475520 |
| N3 | C4 | 1.346892 |
| N3 | Ir9 | 2.173252 |
| C4 | C5 | 1.391797 |
| C4 | C11 | 1.499481 |
| C5 | H21 | 1.090716 |
| C5 | C6 | 1.393824 |
| C6 | H22 | 1.092758 |
| C7 | H27 | 1.189226 |
| C7 | P8 | 1.825296 |
| C7 | H28 | 1.098434 |
| P8 | Ir9 | 2.304878 |
| P8 | C23 | 1.821977 |
| P8 | C24 | 1.815885 |
| Ir9 | H40 | 1.590373 |
| Ir9 | H36 | 1.785629 |
| Ir9 | C12 | 2.051306 |
| Ir9 | H41 | 1.917035 |
| Ir9 | P10 | 2.294318 |
| P10 | C11 | 1.843685 |
| P10 | C29 | 1.820238 |
| P10 | C30 | 1.819683 |
| C11 | H26 | 1.099542 |
| C11 | H25 | 1.110086 |
| C12 | C13 | 1.410935 |
| C12 | C17 | 1.409918 |
| C13 | H31 | 1.093205 |
| C13 | C14 | 1.395352 |
| C14 | H32 | 1.094139 |
| C14 | C15 | 1.393864 |
| C15 | H33 | 1.092808 |
| C15 | C16 | 1.393308 |
| C16 | C17 | 1.395730 |
| C16 | H34 | 1.094015 |
| C17 | H35 | 1.094847 |
| O18 | H39 | 0.962697 |
| O19 | H37 | 0.962922 |
| O19 | H38 | 1.107169 |
| C23 | H42 | 1.100336 |
| C23 | H43 | 1.100437 |
| C23 | H44 | 1.098785 |
| C24 | H45 | 1.100737 |
| C24 | H47 | 1.099368 |
| C24 | H46 | 1.106363 |
| C29 | H51 | 1.100314 |
| C29 | H53 | 1.100247 |
| C29 | H52 | 1.098956 |
| C30 | H49 | 1.099926 |
| C30 | H48 | 1.100357 |
| C30 | H50 | 1.099525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09009797 | Eh |
| Nuclear Repulsion | 2781.63394193 | Eh |
| Electronic Energy | -4437.72403990 | Eh |
| One Electron Energy | -7845.56752108 | Eh |
| Two Electron Energy | 3407.84348118 | Eh |
| Potential Energy | -3232.21656292 | Eh |
| Kinetic Energy | 1576.12646495 | 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 | 34.04175 | -32.90587 | 1.13588 |
| y | -3.27636 | 4.16042 | 0.88406 |
| z | 12.53152 | -13.41858 | -0.88706 |
| μ [Debye] | 4.29757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.09009797 | Eh |
| Dispersion correction | -0.0797944 | Eh |
| Final Single Point Energy | -1656.16989237 | Eh |
| Nuclear Repulsion | 2781.63394193 | Eh |
| Zero point vibrational energy | 0.43132807 | Eh |
| Total enthalpy | -1655.709772 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04388833 | Eh |
| Rotational entropy | 0.01667279 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08180653 | Eh |
| Final Gibbs free energy | -1655.79157852 | Eh |
Report data
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