GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-14-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492582 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.216971 |
| C1 | C9 | 1.498296 |
| C1 | N3 | 1.359053 |
| N3 | O4 | 1.377915 |
| N3 | Pd20 | 1.976045 |
| O4 | C5 | 1.421949 |
| C5 | H8 | 1.098239 |
| C5 | H6 | 1.101932 |
| C5 | H7 | 1.099086 |
| C9 | C14 | 1.409247 |
| C9 | C10 | 1.388861 |
| C10 | H15 | 1.092602 |
| C10 | C11 | 1.395096 |
| C11 | C12 | 1.397695 |
| C11 | H16 | 1.092878 |
| C12 | H17 | 1.092572 |
| C12 | C13 | 1.392728 |
| C13 | H18 | 1.091872 |
| C13 | C14 | 1.404335 |
| C14 | H19 | 1.287994 |
| C14 | Pd20 | 2.073928 |
| H19 | Pd20 | 1.932432 |
| Pd20 | O28 | 2.115043 |
| Pd20 | O21 | 2.027456 |
| O21 | C22 | 1.274273 |
| C22 | C23 | 1.509796 |
| C22 | O27 | 1.241904 |
| C23 | H26 | 1.096380 |
| C23 | H24 | 1.100740 |
| C23 | H25 | 1.098189 |
| O28 | C29 | 1.231562 |
| C29 | O30 | 1.295251 |
| C29 | C31 | 1.495059 |
| O30 | H35 | 1.015580 |
| C31 | H33 | 1.098819 |
| C31 | H32 | 1.094771 |
| C31 | H34 | 1.100562 |
| O36 | H37 | 1.022137 |
| O36 | C38 | 1.404853 |
| C38 | H41 | 1.105103 |
| C38 | H40 | 1.102579 |
| C38 | H39 | 1.099641 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01632216 | Eh |
| Nuclear Repulsion | 2245.81644850 | Eh |
| Electronic Energy | -3459.83277066 | Eh |
| One Electron Energy | -6180.35771710 | Eh |
| Two Electron Energy | 2720.52494644 | Eh |
| Potential Energy | -2338.81253145 | Eh |
| Kinetic Energy | 1124.79620928 | Eh |
| Virial Ratio | 2.07932114 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.29223 | 30.69791 | 0.40568 |
| y | -4.95589 | 5.84602 | 0.89013 |
| z | 20.08568 | -20.08807 | -0.00239 |
| μ [Debye] | 2.48643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01632216 | Eh |
| Dispersion correction | -0.04713626 | Eh |
| Final Single Point Energy | -1214.06539591 | Eh |
| Nuclear Repulsion | 2245.8164485 | Eh |
| Zero point vibrational energy | 0.31533471 | Eh |
| Total enthalpy | -1213.72163412 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04316157 | Eh |
| Rotational entropy | 0.01645866 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08048183 | Eh |
| Final Gibbs free energy | -1213.80211595 | Eh |
Report data
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