GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-20-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492647 |
| 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 | 1.096240 |
| C1 | C6 | 1.395277 |
| C1 | C2 | 1.412841 |
| C2 | Ir7 | 2.031887 |
| C2 | C3 | 1.411468 |
| C3 | H29 | 1.095687 |
| C3 | C4 | 1.395274 |
| C4 | C5 | 1.394506 |
| C4 | H28 | 1.094385 |
| C5 | C6 | 1.394861 |
| C5 | H27 | 1.092914 |
| C6 | H26 | 1.094414 |
| Ir7 | H30 | 1.715935 |
| Ir7 | P17 | 2.269019 |
| Ir7 | N11 | 2.150729 |
| Ir7 | P8 | 2.293461 |
| P8 | C9 | 1.801873 |
| P8 | C36 | 1.825861 |
| P8 | C40 | 1.833777 |
| C9 | C10 | 1.449921 |
| C9 | H23 | 1.424308 |
| C9 | H24 | 1.099016 |
| C10 | C15 | 1.411834 |
| C10 | N11 | 1.367343 |
| N11 | C12 | 1.352751 |
| C12 | C16 | 1.505528 |
| C12 | C13 | 1.389159 |
| C13 | H19 | 1.090770 |
| C13 | C14 | 1.397981 |
| C14 | H20 | 1.092938 |
| C14 | C15 | 1.381180 |
| C15 | H18 | 1.091347 |
| C16 | H22 | 1.104741 |
| C16 | H21 | 1.101309 |
| C16 | P17 | 1.855324 |
| P17 | C48 | 1.828208 |
| P17 | C44 | 1.826519 |
| H23 | O34 | 1.210491 |
| H30 | O31 | 1.275252 |
| O31 | H33 | 1.147880 |
| O31 | H32 | 0.965050 |
| H33 | O34 | 1.261328 |
| O34 | H35 | 0.963433 |
| C36 | H38 | 1.100795 |
| C36 | H37 | 1.099427 |
| C36 | H39 | 1.098266 |
| C40 | H42 | 1.100545 |
| C40 | H41 | 1.100984 |
| C40 | H43 | 1.099068 |
| C44 | H47 | 1.098861 |
| C44 | H45 | 1.100625 |
| C44 | H46 | 1.100335 |
| C48 | H50 | 1.100827 |
| C48 | H51 | 1.099369 |
| C48 | H49 | 1.099944 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90587027 | Eh |
| Nuclear Repulsion | 2728.52368618 | Eh |
| Electronic Energy | -4383.42955645 | Eh |
| One Electron Energy | -7738.88019851 | Eh |
| Two Electron Energy | 3355.45064206 | Eh |
| Potential Energy | -3230.09233094 | Eh |
| Kinetic Energy | 1575.18646067 | Eh |
| Virial Ratio | 2.05060951 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.46985 | -26.85342 | 1.61643 |
| y | -16.55059 | 17.37968 | 0.82909 |
| z | 34.32186 | -34.29901 | 0.02285 |
| μ [Debye] | 4.61794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90587027 | Eh |
| Dispersion correction | -0.07574293 | Eh |
| Final Single Point Energy | -1654.9816132 | Eh |
| Nuclear Repulsion | 2728.52368618 | Eh |
| Zero point vibrational energy | 0.40978722 | Eh |
| Total enthalpy | -1654.54346325 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04322861 | Eh |
| Rotational entropy | 0.01665919 | Eh |
| Translational entropy | 0.02124006 | Eh |
| Final entropy | 0.08112786 | Eh |
| Final Gibbs free energy | -1654.62459111 | Eh |
Report data
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