GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/I_EIP_TS_H_freq reaction-20-ieip-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472605 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096271 |
| C1 | C6 | 1.395300 |
| C1 | C2 | 1.412761 |
| C2 | Ir7 | 2.031791 |
| C2 | C3 | 1.411395 |
| C3 | H29 | 1.095623 |
| C3 | C4 | 1.395269 |
| C4 | C5 | 1.394531 |
| C4 | H28 | 1.094388 |
| C5 | C6 | 1.394829 |
| C5 | H27 | 1.092912 |
| C6 | H26 | 1.094407 |
| Ir7 | H30 | 1.708160 |
| Ir7 | P17 | 2.269581 |
| Ir7 | N11 | 2.151115 |
| Ir7 | P8 | 2.293818 |
| P8 | C9 | 1.802466 |
| P8 | C36 | 1.825490 |
| P8 | C40 | 1.833676 |
| C9 | C10 | 1.450512 |
| C9 | H23 | 1.415120 |
| C9 | H24 | 1.099044 |
| C10 | C15 | 1.411587 |
| C10 | N11 | 1.367044 |
| N11 | C12 | 1.352712 |
| C12 | C16 | 1.505533 |
| C12 | C13 | 1.389171 |
| C13 | H19 | 1.090774 |
| C13 | C14 | 1.397890 |
| C14 | H20 | 1.092927 |
| C14 | C15 | 1.381246 |
| C15 | H18 | 1.091329 |
| C16 | H22 | 1.104741 |
| C16 | H21 | 1.101306 |
| C16 | P17 | 1.855332 |
| P17 | C48 | 1.828137 |
| P17 | C44 | 1.826254 |
| H23 | O34 | 1.217626 |
| H30 | O31 | 1.286890 |
| O31 | H33 | 1.144269 |
| O31 | H32 | 0.964981 |
| H33 | O34 | 1.266090 |
| O34 | H35 | 0.963372 |
| C36 | H38 | 1.100789 |
| C36 | H37 | 1.099410 |
| C36 | H39 | 1.098292 |
| C40 | H42 | 1.100548 |
| C40 | H41 | 1.100976 |
| C40 | H43 | 1.099082 |
| C44 | H47 | 1.098897 |
| C44 | H45 | 1.100609 |
| C44 | H46 | 1.100344 |
| C48 | H50 | 1.100823 |
| C48 | H51 | 1.099371 |
| C48 | H49 | 1.099941 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90591894 | Eh |
| Nuclear Repulsion | 2728.30990354 | Eh |
| Electronic Energy | -4383.21582249 | Eh |
| One Electron Energy | -7738.45474182 | Eh |
| Two Electron Energy | 3355.23891933 | Eh |
| Potential Energy | -3230.09237458 | Eh |
| Kinetic Energy | 1575.18645563 | Eh |
| Virial Ratio | 2.05060954 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.57390 | -26.96052 | 1.61338 |
| y | -16.63877 | 17.48357 | 0.84480 |
| z | 34.28017 | -34.30504 | -0.02487 |
| μ [Debye] | 4.62949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90591894 | Eh |
| Dispersion correction | -0.07569598 | Eh |
| Final Single Point Energy | -1654.98161493 | Eh |
| Nuclear Repulsion | 2728.30990354 | Eh |
| Zero point vibrational energy | 0.40973533 | Eh |
| Total enthalpy | -1654.54347802 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04334454 | Eh |
| Rotational entropy | 0.01665952 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08124411 | Eh |
| Final Gibbs free energy | -1654.62472212 | Eh |
Report data
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