GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-14-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492641 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C13H19NO7Pd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.216973 |
| C1 | C9 | 1.498260 |
| C1 | N3 | 1.359055 |
| N3 | O4 | 1.377938 |
| N3 | Pd20 | 1.976139 |
| O4 | C5 | 1.421980 |
| C5 | H8 | 1.098238 |
| C5 | H6 | 1.101930 |
| C5 | H7 | 1.099082 |
| C9 | C14 | 1.409220 |
| C9 | C10 | 1.388859 |
| C10 | H15 | 1.092602 |
| C10 | C11 | 1.395100 |
| C11 | C12 | 1.397696 |
| C11 | H16 | 1.092878 |
| C12 | H17 | 1.092571 |
| C12 | C13 | 1.392725 |
| C13 | H18 | 1.091868 |
| C13 | C14 | 1.404311 |
| C14 | H19 | 1.288032 |
| C14 | Pd20 | 2.073880 |
| H19 | Pd20 | 1.931817 |
| Pd20 | O28 | 2.114942 |
| Pd20 | O21 | 2.027491 |
| O21 | C22 | 1.274307 |
| C22 | C23 | 1.509788 |
| C22 | O27 | 1.241845 |
| C23 | H26 | 1.096406 |
| C23 | H24 | 1.100770 |
| C23 | H25 | 1.098140 |
| O28 | C29 | 1.231583 |
| C29 | O30 | 1.295217 |
| C29 | C31 | 1.495063 |
| O30 | H35 | 1.015626 |
| C31 | H34 | 1.100611 |
| C31 | H32 | 1.094781 |
| C31 | H33 | 1.098761 |
| O36 | H37 | 1.022008 |
| O36 | C38 | 1.404831 |
| C38 | H41 | 1.105085 |
| C38 | H40 | 1.102588 |
| C38 | H39 | 1.099654 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01826296 | Eh |
| Nuclear Repulsion | 2240.37181440 | Eh |
| Electronic Energy | -3454.39007736 | Eh |
| One Electron Energy | -6169.47230396 | Eh |
| Two Electron Energy | 2715.08222660 | Eh |
| Potential Energy | -2338.76957062 | Eh |
| Kinetic Energy | 1124.75130766 | Eh |
| Virial Ratio | 2.07936595 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.23022 | 30.63616 | 0.40594 |
| y | -4.95317 | 5.84501 | 0.89183 |
| z | 20.16545 | -20.16850 | -0.00305 |
| μ [Debye] | 2.49066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01826296 | Eh |
| Dispersion correction | -0.04713265 | Eh |
| Final Single Point Energy | -1214.06539561 | Eh |
| Nuclear Repulsion | 2240.3718144 | Eh |
| Zero point vibrational energy | 0.31469567 | Eh |
| Total enthalpy | -1213.72502939 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04038472 | Eh |
| Rotational entropy | 0.0164677 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07771402 | Eh |
| Final Gibbs free energy | -1213.80274341 | Eh |
Report data
This HTML file
