GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-21-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492544 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400876 |
| C1 | H20 | 1.090836 |
| C1 | C6 | 1.386730 |
| C2 | N3 | 1.350875 |
| C2 | C7 | 1.475466 |
| N3 | C4 | 1.346892 |
| N3 | Ir9 | 2.173166 |
| C4 | C5 | 1.391785 |
| C4 | C11 | 1.499516 |
| C5 | H21 | 1.090717 |
| C5 | C6 | 1.393844 |
| C6 | H22 | 1.092758 |
| C7 | H27 | 1.189778 |
| C7 | P8 | 1.825239 |
| C7 | H28 | 1.098435 |
| P8 | Ir9 | 2.304854 |
| P8 | C23 | 1.821973 |
| P8 | C24 | 1.815859 |
| Ir9 | H40 | 1.590327 |
| Ir9 | H36 | 1.785704 |
| Ir9 | C12 | 2.051320 |
| Ir9 | H41 | 1.916832 |
| Ir9 | P10 | 2.294283 |
| P10 | C11 | 1.843755 |
| P10 | C29 | 1.820250 |
| P10 | C30 | 1.819701 |
| C11 | H26 | 1.099544 |
| C11 | H25 | 1.110038 |
| C12 | C13 | 1.410964 |
| C12 | C17 | 1.409923 |
| C13 | H31 | 1.093199 |
| C13 | C14 | 1.395347 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393861 |
| C15 | H33 | 1.092808 |
| C15 | C16 | 1.393302 |
| C16 | C17 | 1.395732 |
| C16 | H34 | 1.094014 |
| C17 | H35 | 1.094843 |
| O18 | H39 | 0.962705 |
| O19 | H37 | 0.962949 |
| O19 | H38 | 1.106841 |
| C23 | H42 | 1.100334 |
| C23 | H43 | 1.100443 |
| C23 | H44 | 1.098784 |
| C24 | H45 | 1.100734 |
| C24 | H47 | 1.099377 |
| C24 | H46 | 1.106368 |
| C29 | H51 | 1.100315 |
| C29 | H53 | 1.100249 |
| C29 | H52 | 1.098958 |
| C30 | H49 | 1.099925 |
| C30 | H48 | 1.100359 |
| C30 | H50 | 1.099524 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.08870519 | Eh |
| Nuclear Repulsion | 2780.23710962 | Eh |
| Electronic Energy | -4436.32581481 | Eh |
| One Electron Energy | -7842.81482719 | Eh |
| Two Electron Energy | 3406.48901238 | Eh |
| Potential Energy | -3232.20260888 | Eh |
| Kinetic Energy | 1576.11390369 | Eh |
| Virial Ratio | 2.05074177 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03527 | -32.90054 | 1.13473 |
| y | -3.35517 | 4.24068 | 0.88550 |
| z | 12.49916 | -13.38549 | -0.88633 |
| μ [Debye] | 4.29654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.08870519 | Eh |
| Dispersion correction | -0.0797916 | Eh |
| Final Single Point Energy | -1656.16989298 | Eh |
| Nuclear Repulsion | 2780.23710962 | Eh |
| Zero point vibrational energy | 0.42890745 | Eh |
| Total enthalpy | -1655.71150624 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04278301 | Eh |
| Rotational entropy | 0.01667351 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08070193 | Eh |
| Final Gibbs free energy | -1655.79220817 | Eh |
Report data
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