GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-20-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472545 |
| 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 | 1.096279 |
| C1 | C6 | 1.395301 |
| C1 | C2 | 1.412748 |
| C2 | Ir7 | 2.031777 |
| C2 | C3 | 1.411394 |
| C3 | H29 | 1.095621 |
| C3 | C4 | 1.395276 |
| C4 | C5 | 1.394533 |
| C4 | H28 | 1.094386 |
| C5 | C6 | 1.394824 |
| C5 | H27 | 1.092911 |
| C6 | H26 | 1.094405 |
| Ir7 | H30 | 1.707238 |
| Ir7 | P17 | 2.269604 |
| Ir7 | N11 | 2.151141 |
| Ir7 | P8 | 2.293880 |
| P8 | C9 | 1.802548 |
| P8 | C36 | 1.825441 |
| P8 | C40 | 1.833661 |
| C9 | C10 | 1.450601 |
| C9 | H23 | 1.414009 |
| C9 | H24 | 1.099047 |
| C10 | C15 | 1.411552 |
| C10 | N11 | 1.367014 |
| N11 | C12 | 1.352707 |
| C12 | C16 | 1.505538 |
| C12 | C13 | 1.389176 |
| C13 | H19 | 1.090774 |
| C13 | C14 | 1.397874 |
| C14 | H20 | 1.092925 |
| C14 | C15 | 1.381256 |
| C15 | H18 | 1.091326 |
| C16 | H22 | 1.104742 |
| C16 | H21 | 1.101307 |
| C16 | P17 | 1.855344 |
| P17 | C48 | 1.828127 |
| P17 | C44 | 1.826225 |
| H23 | O34 | 1.218757 |
| H30 | O31 | 1.288391 |
| O31 | H33 | 1.143856 |
| O31 | H32 | 0.964965 |
| H33 | O34 | 1.266621 |
| O34 | H35 | 0.963363 |
| C36 | H38 | 1.100787 |
| C36 | H37 | 1.099410 |
| C36 | H39 | 1.098295 |
| C40 | H42 | 1.100547 |
| C40 | H41 | 1.100974 |
| C40 | H43 | 1.099085 |
| C44 | H47 | 1.098904 |
| C44 | H45 | 1.100606 |
| C44 | H46 | 1.100345 |
| C48 | H50 | 1.100823 |
| C48 | H51 | 1.099370 |
| C48 | H49 | 1.099942 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90592271 | Eh |
| Nuclear Repulsion | 2728.29118635 | Eh |
| Electronic Energy | -4383.19710907 | Eh |
| One Electron Energy | -7738.41662466 | Eh |
| Two Electron Energy | 3355.21951559 | Eh |
| Potential Energy | -3230.09220930 | Eh |
| Kinetic Energy | 1575.18628658 | Eh |
| Virial Ratio | 2.05060966 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.50096 | -26.88850 | 1.61245 |
| y | -16.63361 | 17.48146 | 0.84784 |
| z | 34.35496 | -34.38293 | -0.02797 |
| μ [Debye] | 4.63111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90592271 | Eh |
| Dispersion correction | -0.07569254 | Eh |
| Final Single Point Energy | -1654.98161525 | Eh |
| Nuclear Repulsion | 2728.29118635 | Eh |
| Zero point vibrational energy | 0.40973087 | Eh |
| Total enthalpy | -1654.54347868 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04335846 | Eh |
| Rotational entropy | 0.01665955 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08125807 | Eh |
| Final Gibbs free energy | -1654.62473675 | Eh |
Report data
This HTML file
