GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_30 reaction-30-nebts-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472888 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Ag9 | 2.032600 |
| C1 | C2 | 1.268193 |
| C2 | C11 | 1.451780 |
| N3 | N4 | 1.175854 |
| N4 | N5 | 1.260242 |
| N5 | Ag9 | 2.328790 |
| N5 | C6 | 1.452156 |
| C6 | H8 | 1.103887 |
| C6 | H7 | 1.104908 |
| C6 | C22 | 1.507634 |
| Ag9 | P10 | 2.383448 |
| P10 | H33 | 1.419208 |
| P10 | H35 | 1.417377 |
| P10 | H34 | 1.417270 |
| C11 | C13 | 1.407533 |
| C11 | C12 | 1.402075 |
| C12 | C14 | 1.392791 |
| C12 | H15 | 1.088961 |
| C13 | C16 | 1.389468 |
| C13 | H17 | 1.091804 |
| C14 | C18 | 1.393201 |
| C14 | H19 | 1.092933 |
| C16 | C18 | 1.395641 |
| C16 | H20 | 1.092860 |
| C18 | H21 | 1.092678 |
| C22 | C24 | 1.400835 |
| C22 | C23 | 1.398050 |
| C23 | H26 | 1.093990 |
| C23 | C25 | 1.395474 |
| C24 | H28 | 1.092775 |
| C24 | C27 | 1.392172 |
| C25 | H30 | 1.092723 |
| C25 | C29 | 1.393691 |
| C27 | C29 | 1.396813 |
| C27 | H31 | 1.092706 |
| C29 | H32 | 1.092583 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.30902714 | Eh |
| Nuclear Repulsion | 1696.60232468 | Eh |
| Electronic Energy | -2927.91135183 | Eh |
| One Electron Energy | -5112.85662268 | Eh |
| Two Electron Energy | 2184.94527086 | Eh |
| Potential Energy | -2363.26242891 | Eh |
| Kinetic Energy | 1131.95340176 | Eh |
| Virial Ratio | 2.08777360 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.51640 | -35.27844 | -2.76204 |
| y | -61.12305 | 61.33700 | 0.21395 |
| z | 51.77793 | -52.04162 | -0.26369 |
| μ [Debye] | 7.07341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.30902714 | Eh |
| Dispersion correction | -0.04604514 | Eh |
| Final Single Point Energy | -1231.44243342 | Eh |
| Nuclear Repulsion | 1696.60232468 | Eh |
| Zero point vibrational energy | 0.26220098 | Eh |
| Total enthalpy | -1231.13618666 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03188393 | Eh |
| Rotational entropy | 0.01660402 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06923549 | Eh |
| Final Gibbs free energy | -1231.20574827 | Eh |
Report data
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