GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-20-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472677 |
| 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 | 1.097107 |
| C1 | C6 | 1.395157 |
| C1 | C2 | 1.412222 |
| C2 | Ir7 | 2.030163 |
| C2 | C3 | 1.410056 |
| C3 | C4 | 1.395432 |
| C3 | H29 | 1.095329 |
| C4 | C5 | 1.394509 |
| C4 | H28 | 1.094185 |
| C5 | C6 | 1.394520 |
| C5 | H27 | 1.092942 |
| C6 | H26 | 1.094165 |
| Ir7 | P17 | 2.275086 |
| Ir7 | H30 | 1.647681 |
| Ir7 | N11 | 2.153463 |
| Ir7 | P8 | 2.295600 |
| P8 | C9 | 1.808027 |
| P8 | C36 | 1.822272 |
| P8 | C40 | 1.832445 |
| C9 | C10 | 1.455808 |
| C9 | H23 | 1.341605 |
| C9 | H24 | 1.098981 |
| C10 | C15 | 1.409037 |
| C10 | N11 | 1.364182 |
| N11 | C12 | 1.352205 |
| C12 | C16 | 1.505455 |
| C12 | C13 | 1.389678 |
| C13 | H19 | 1.090622 |
| C13 | C14 | 1.397074 |
| C14 | H20 | 1.092519 |
| C14 | C15 | 1.381907 |
| C15 | H18 | 1.091356 |
| C16 | H22 | 1.104754 |
| C16 | H21 | 1.101379 |
| C16 | P17 | 1.856046 |
| P17 | C44 | 1.823938 |
| P17 | C48 | 1.827340 |
| H23 | O34 | 1.287594 |
| O31 | H33 | 1.117025 |
| O31 | H32 | 0.964238 |
| H33 | O34 | 1.306826 |
| O34 | H35 | 0.962634 |
| C36 | H38 | 1.100693 |
| C36 | H37 | 1.099564 |
| C36 | H39 | 1.099079 |
| C40 | H42 | 1.100732 |
| C40 | H41 | 1.100886 |
| C40 | H43 | 1.099297 |
| C44 | H47 | 1.099695 |
| C44 | H45 | 1.100627 |
| C44 | H46 | 1.100619 |
| C48 | H50 | 1.100822 |
| C48 | H51 | 1.099321 |
| C48 | H49 | 1.099861 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90616282 | Eh |
| Nuclear Repulsion | 2725.15175053 | Eh |
| Electronic Energy | -4380.05791334 | Eh |
| One Electron Energy | -7732.10838098 | Eh |
| Two Electron Energy | 3352.05046763 | Eh |
| Potential Energy | -3230.08272822 | Eh |
| Kinetic Energy | 1575.17656540 | Eh |
| Virial Ratio | 2.05061629 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.07808 | -27.51343 | 1.56465 |
| y | -17.10640 | 18.12339 | 1.01700 |
| z | 32.62991 | -33.05369 | -0.42378 |
| μ [Debye] | 4.86408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90616282 | Eh |
| Dispersion correction | -0.0753282 | Eh |
| Final Single Point Energy | -1654.98149102 | Eh |
| Nuclear Repulsion | 2725.15175053 | Eh |
| Zero point vibrational energy | 0.41014325 | Eh |
| Total enthalpy | -1654.54282956 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0437032 | Eh |
| Rotational entropy | 0.01666322 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08160647 | Eh |
| Final Gibbs free energy | -1654.62443603 | Eh |
Report data
This HTML file
