GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-21-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492628 |
| 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 | 1.400851 |
| C1 | H20 | 1.090836 |
| C1 | C6 | 1.386740 |
| C2 | N3 | 1.350864 |
| C2 | C7 | 1.475509 |
| N3 | C4 | 1.346895 |
| N3 | Ir9 | 2.173194 |
| C4 | C5 | 1.391795 |
| C4 | C11 | 1.499497 |
| C5 | H21 | 1.090716 |
| C5 | C6 | 1.393828 |
| C6 | H22 | 1.092759 |
| C7 | H27 | 1.189303 |
| C7 | P8 | 1.825284 |
| C7 | H28 | 1.098436 |
| P8 | Ir9 | 2.304838 |
| P8 | C23 | 1.821972 |
| P8 | C24 | 1.815881 |
| Ir9 | H40 | 1.590361 |
| Ir9 | H36 | 1.785637 |
| Ir9 | C12 | 2.051315 |
| Ir9 | H41 | 1.917008 |
| Ir9 | P10 | 2.294311 |
| P10 | C11 | 1.843711 |
| P10 | C29 | 1.820245 |
| P10 | C30 | 1.819688 |
| C11 | H26 | 1.099542 |
| C11 | H25 | 1.110084 |
| C12 | C13 | 1.410947 |
| C12 | C17 | 1.409919 |
| C13 | H31 | 1.093203 |
| C13 | C14 | 1.395351 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393863 |
| C15 | H33 | 1.092808 |
| C15 | C16 | 1.393306 |
| C16 | C17 | 1.395731 |
| C16 | H34 | 1.094015 |
| C17 | H35 | 1.094845 |
| O18 | H39 | 0.962697 |
| O19 | H37 | 0.962881 |
| O19 | H38 | 1.107028 |
| C23 | H42 | 1.100334 |
| C23 | H43 | 1.100440 |
| C23 | H44 | 1.098786 |
| C24 | H45 | 1.100736 |
| C24 | H47 | 1.099373 |
| C24 | H46 | 1.106360 |
| C29 | H51 | 1.100314 |
| C29 | H53 | 1.100248 |
| C29 | H52 | 1.098957 |
| C30 | H49 | 1.099926 |
| C30 | H48 | 1.100357 |
| C30 | H50 | 1.099525 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09010110 | Eh |
| Nuclear Repulsion | 2781.60789222 | Eh |
| Electronic Energy | -4437.69799332 | Eh |
| One Electron Energy | -7845.51537364 | Eh |
| Two Electron Energy | 3407.81738032 | Eh |
| Potential Energy | -3232.21649721 | Eh |
| Kinetic Energy | 1576.12639611 | Eh |
| Virial Ratio | 2.05073432 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03847 | -32.90333 | 1.13514 |
| y | -3.32704 | 4.21166 | 0.88462 |
| z | 12.50881 | -13.39642 | -0.88761 |
| μ [Debye] | 4.29777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.0901011 | Eh |
| Dispersion correction | -0.07979167 | Eh |
| Final Single Point Energy | -1656.16989276 | Eh |
| Nuclear Repulsion | 2781.60789222 | Eh |
| Zero point vibrational energy | 0.43132341 | Eh |
| Total enthalpy | -1655.70977326 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04390431 | Eh |
| Rotational entropy | 0.01667281 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08182252 | Eh |
| Final Gibbs free energy | -1655.79159578 | Eh |
Report data
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