GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-20-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501336 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096299 |
| C1 | C6 | 1.395312 |
| C1 | C2 | 1.412717 |
| C2 | Ir7 | 2.031720 |
| C2 | C3 | 1.411348 |
| C3 | H29 | 1.095606 |
| C3 | C4 | 1.395256 |
| C4 | C5 | 1.394543 |
| C4 | H28 | 1.094373 |
| C5 | C6 | 1.394818 |
| C5 | H27 | 1.092911 |
| C6 | H26 | 1.094402 |
| Ir7 | H30 | 1.704607 |
| Ir7 | P17 | 2.269785 |
| Ir7 | N11 | 2.151174 |
| Ir7 | P8 | 2.293917 |
| P8 | C9 | 1.802775 |
| P8 | C36 | 1.825318 |
| P8 | C40 | 1.833614 |
| C9 | C10 | 1.450826 |
| C9 | H23 | 1.410882 |
| C9 | H24 | 1.099054 |
| C10 | C15 | 1.411466 |
| C10 | N11 | 1.366906 |
| N11 | C12 | 1.352694 |
| C12 | C16 | 1.505558 |
| C12 | C13 | 1.389178 |
| C13 | H19 | 1.090776 |
| C13 | C14 | 1.397851 |
| C14 | H20 | 1.092923 |
| C14 | C15 | 1.381284 |
| C15 | H18 | 1.091321 |
| C16 | H22 | 1.104746 |
| C16 | H21 | 1.101304 |
| C16 | P17 | 1.855375 |
| P17 | C48 | 1.828097 |
| P17 | C44 | 1.826110 |
| H23 | O34 | 1.221060 |
| H30 | O31 | 1.292808 |
| O31 | H33 | 1.142601 |
| O31 | H32 | 0.964956 |
| H33 | O34 | 1.268379 |
| O34 | H35 | 0.963346 |
| C36 | H38 | 1.100785 |
| C36 | H37 | 1.099412 |
| C36 | H39 | 1.098306 |
| C40 | H42 | 1.100546 |
| C40 | H41 | 1.100972 |
| C40 | H43 | 1.099088 |
| C44 | H47 | 1.098925 |
| C44 | H45 | 1.100599 |
| C44 | H46 | 1.100348 |
| C48 | H50 | 1.100819 |
| C48 | H51 | 1.099375 |
| C48 | H49 | 1.099945 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90506273 | Eh |
| Nuclear Repulsion | 2725.44996438 | Eh |
| Electronic Energy | -4380.35502711 | Eh |
| One Electron Energy | -7732.66280314 | Eh |
| Two Electron Energy | 3352.30777603 | Eh |
| Potential Energy | -3230.06385946 | Eh |
| Kinetic Energy | 1575.15879673 | Eh |
| Virial Ratio | 2.05062745 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.50062 | -26.88996 | 1.61066 |
| y | -16.66591 | 17.52080 | 0.85489 |
| z | 34.39927 | -34.44565 | -0.04638 |
| μ [Debye] | 4.63641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90506273 | Eh |
| Dispersion correction | -0.07567778 | Eh |
| Final Single Point Energy | -1654.98161494 | Eh |
| Nuclear Repulsion | 2725.44996438 | Eh |
| Zero point vibrational energy | 0.4100102 | Eh |
| Total enthalpy | -1654.54261622 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04210933 | Eh |
| Rotational entropy | 0.01666128 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08001066 | Eh |
| Final Gibbs free energy | -1654.62262688 | Eh |
Report data
This HTML file
