GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-20-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492543 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.411017 |
| C1 | H25 | 1.098113 |
| C1 | C6 | 1.395863 |
| C2 | Ir7 | 2.032496 |
| C2 | C3 | 1.409432 |
| C3 | H29 | 1.095215 |
| C3 | C4 | 1.395401 |
| C4 | H28 | 1.094295 |
| C4 | C5 | 1.394870 |
| C5 | H27 | 1.092898 |
| C5 | C6 | 1.394530 |
| C6 | H26 | 1.094040 |
| Ir7 | H30 | 1.530027 |
| Ir7 | N11 | 2.149146 |
| Ir7 | P17 | 2.285335 |
| Ir7 | P8 | 2.308135 |
| P8 | C9 | 1.767541 |
| P8 | C36 | 1.828052 |
| P8 | C40 | 1.834087 |
| C9 | C10 | 1.409700 |
| C9 | H24 | 1.095031 |
| C10 | C15 | 1.428377 |
| C10 | N11 | 1.383258 |
| N11 | C12 | 1.351297 |
| C12 | C13 | 1.386421 |
| C12 | C16 | 1.511925 |
| C13 | H19 | 1.090783 |
| C13 | C14 | 1.404448 |
| C14 | H20 | 1.093805 |
| C14 | C15 | 1.372745 |
| C15 | H18 | 1.090770 |
| C16 | H21 | 1.104490 |
| C16 | P17 | 1.853417 |
| C16 | H22 | 1.105331 |
| P17 | C48 | 1.827522 |
| P17 | C44 | 1.817822 |
| H23 | O34 | 0.988698 |
| O31 | H33 | 0.981737 |
| O31 | H32 | 0.964269 |
| O34 | H35 | 0.970246 |
| C36 | H37 | 1.099561 |
| C36 | H38 | 1.100461 |
| C36 | H39 | 1.098673 |
| C40 | H43 | 1.099465 |
| C40 | H42 | 1.100187 |
| C40 | H41 | 1.100134 |
| C44 | H45 | 1.100817 |
| C44 | H46 | 1.100531 |
| C44 | H47 | 1.104463 |
| C48 | H50 | 1.100145 |
| C48 | H51 | 1.098590 |
| C48 | H49 | 1.098831 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.92225767 | Eh |
| Nuclear Repulsion | 2697.19460277 | Eh |
| Electronic Energy | -4352.11686043 | Eh |
| One Electron Energy | -7675.72868163 | Eh |
| Two Electron Energy | 3323.61182120 | Eh |
| Potential Energy | -3230.01066148 | Eh |
| Kinetic Energy | 1575.08840382 | Eh |
| Virial Ratio | 2.05068532 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.68686 | -27.92894 | 0.75793 |
| y | -13.11910 | 13.93203 | 0.81293 |
| z | 38.58687 | -38.86273 | -0.27586 |
| μ [Debye] | 2.91078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.92225767 | Eh |
| Dispersion correction | -0.07509048 | Eh |
| Final Single Point Energy | -1654.99836502 | Eh |
| Nuclear Repulsion | 2697.19460277 | Eh |
| Zero point vibrational energy | 0.41731401 | Eh |
| Total enthalpy | -1654.54931715 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04691055 | Eh |
| Rotational entropy | 0.0166969 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.0848475 | Eh |
| Final Gibbs free energy | -1654.63416465 | Eh |
Report data
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