GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-20-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492627 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096281 |
| C1 | C6 | 1.395312 |
| C1 | C2 | 1.412726 |
| C2 | Ir7 | 2.031756 |
| C2 | C3 | 1.411372 |
| C3 | H29 | 1.095614 |
| C3 | C4 | 1.395257 |
| C4 | C5 | 1.394542 |
| C4 | H28 | 1.094381 |
| C5 | C6 | 1.394817 |
| C5 | H27 | 1.092911 |
| C6 | H26 | 1.094403 |
| Ir7 | H30 | 1.705651 |
| Ir7 | P17 | 2.269785 |
| Ir7 | N11 | 2.151176 |
| Ir7 | P8 | 2.293849 |
| P8 | C9 | 1.802675 |
| P8 | C36 | 1.825364 |
| P8 | C40 | 1.833627 |
| C9 | C10 | 1.450706 |
| C9 | H23 | 1.412212 |
| C9 | H24 | 1.099050 |
| C10 | C15 | 1.411500 |
| C10 | N11 | 1.366943 |
| N11 | C12 | 1.352696 |
| C12 | C16 | 1.505537 |
| C12 | C13 | 1.389179 |
| C13 | H19 | 1.090775 |
| C13 | C14 | 1.397853 |
| C14 | H20 | 1.092924 |
| C14 | C15 | 1.381271 |
| C15 | H18 | 1.091324 |
| C16 | H22 | 1.104742 |
| C16 | H21 | 1.101305 |
| C16 | P17 | 1.855353 |
| P17 | C48 | 1.828119 |
| P17 | C44 | 1.826162 |
| H23 | O34 | 1.220160 |
| H30 | O31 | 1.290965 |
| O31 | H33 | 1.143157 |
| O31 | H32 | 0.964953 |
| H33 | O34 | 1.267672 |
| O34 | H35 | 0.963351 |
| C36 | H38 | 1.100785 |
| C36 | H37 | 1.099414 |
| C36 | H39 | 1.098301 |
| C40 | H42 | 1.100548 |
| C40 | H41 | 1.100973 |
| C40 | H43 | 1.099087 |
| C44 | H47 | 1.098917 |
| C44 | H45 | 1.100603 |
| C44 | H46 | 1.100346 |
| C48 | H50 | 1.100822 |
| C48 | H51 | 1.099370 |
| C48 | H49 | 1.099939 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90592834 | Eh |
| Nuclear Repulsion | 2728.28227623 | Eh |
| Electronic Energy | -4383.18820457 | Eh |
| One Electron Energy | -7738.39829457 | Eh |
| Two Electron Energy | 3355.21009000 | Eh |
| Potential Energy | -3230.09233037 | Eh |
| Kinetic Energy | 1575.18640204 | Eh |
| Virial Ratio | 2.05060958 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.49815 | -26.88704 | 1.61111 |
| y | -16.66824 | 17.51999 | 0.85175 |
| z | 34.38401 | -34.42098 | -0.03697 |
| μ [Debye] | 4.63313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90592834 | Eh |
| Dispersion correction | -0.07568668 | Eh |
| Final Single Point Energy | -1654.98161502 | Eh |
| Nuclear Repulsion | 2728.28227623 | Eh |
| Zero point vibrational energy | 0.40972801 | Eh |
| Total enthalpy | -1654.5434755 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04337967 | Eh |
| Rotational entropy | 0.01665957 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08127929 | Eh |
| Final Gibbs free energy | -1654.62475479 | Eh |
Report data
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