GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-21-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472333 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400849 |
| C1 | H20 | 1.090836 |
| C1 | C6 | 1.386743 |
| C2 | N3 | 1.350861 |
| C2 | C7 | 1.475519 |
| N3 | C4 | 1.346894 |
| N3 | Ir9 | 2.173204 |
| C4 | C5 | 1.391796 |
| C4 | C11 | 1.499491 |
| C5 | H21 | 1.090716 |
| C5 | C6 | 1.393827 |
| C6 | H22 | 1.092758 |
| C7 | H27 | 1.189291 |
| C7 | P8 | 1.825293 |
| C7 | H28 | 1.098436 |
| P8 | Ir9 | 2.304835 |
| P8 | C23 | 1.821971 |
| P8 | C24 | 1.815882 |
| Ir9 | H40 | 1.590363 |
| Ir9 | H36 | 1.785606 |
| Ir9 | C12 | 2.051311 |
| Ir9 | H41 | 1.916935 |
| Ir9 | P10 | 2.294318 |
| P10 | C11 | 1.843709 |
| P10 | C29 | 1.820244 |
| P10 | C30 | 1.819686 |
| C11 | H26 | 1.099544 |
| C11 | H25 | 1.110085 |
| C12 | C13 | 1.410948 |
| C12 | C17 | 1.409919 |
| C13 | H31 | 1.093203 |
| C13 | C14 | 1.395350 |
| C14 | H32 | 1.094140 |
| C14 | C15 | 1.393863 |
| C15 | H33 | 1.092808 |
| C15 | C16 | 1.393306 |
| C16 | C17 | 1.395731 |
| C16 | H34 | 1.094014 |
| C17 | H35 | 1.094844 |
| O18 | H39 | 0.962697 |
| O19 | H37 | 0.962893 |
| O19 | H38 | 1.107129 |
| C23 | H42 | 1.100334 |
| C23 | H43 | 1.100439 |
| C23 | H44 | 1.098786 |
| C24 | H45 | 1.100736 |
| C24 | H47 | 1.099374 |
| C24 | H46 | 1.106361 |
| C29 | H51 | 1.100315 |
| C29 | H53 | 1.100249 |
| C29 | H52 | 1.098958 |
| C30 | H49 | 1.099924 |
| C30 | H48 | 1.100358 |
| C30 | H50 | 1.099526 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.08807235 | Eh |
| Nuclear Repulsion | 2761.89177278 | Eh |
| Electronic Energy | -4417.97984513 | Eh |
| One Electron Energy | -7806.20838142 | Eh |
| Two Electron Energy | 3388.22853629 | Eh |
| Potential Energy | -3231.55314135 | Eh |
| Kinetic Energy | 1575.46506900 | Eh |
| Virial Ratio | 2.05117410 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.05524 | -32.92154 | 1.13370 |
| y | -3.30572 | 4.19077 | 0.88505 |
| z | 12.46418 | -13.35303 | -0.88885 |
| μ [Debye] | 4.29756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.08807235 | Eh |
| Dispersion correction | -0.07979181 | Eh |
| Final Single Point Energy | -1656.16989355 | Eh |
| Nuclear Repulsion | 2761.89177278 | Eh |
| Zero point vibrational energy | 0.43132315 | Eh |
| Total enthalpy | -1655.70929478 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04390591 | Eh |
| Rotational entropy | 0.01667279 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08182411 | Eh |
| Final Gibbs free energy | -1655.7882417 | Eh |
Report data
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