GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS_H/reaction_30 reaction-30-nebtsh-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472891 |
| 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 | C2 | 1.268266 |
| C1 | Ag9 | 2.032492 |
| C2 | C11 | 1.451805 |
| N3 | N4 | 1.176013 |
| N4 | N5 | 1.260248 |
| N5 | Ag9 | 2.328725 |
| N5 | C6 | 1.452004 |
| C6 | H7 | 1.103836 |
| C6 | C22 | 1.507762 |
| C6 | H8 | 1.104875 |
| Ag9 | P10 | 2.383648 |
| P10 | H35 | 1.417215 |
| P10 | H34 | 1.417336 |
| P10 | H33 | 1.419228 |
| C11 | C13 | 1.407481 |
| C11 | C12 | 1.402097 |
| C12 | C14 | 1.392803 |
| C12 | H15 | 1.089019 |
| C13 | C16 | 1.389533 |
| C13 | H17 | 1.091802 |
| C14 | C18 | 1.393216 |
| C14 | H19 | 1.092942 |
| C16 | C18 | 1.395645 |
| C16 | H20 | 1.092860 |
| C18 | H21 | 1.092692 |
| C22 | C24 | 1.398032 |
| C22 | C23 | 1.400827 |
| C23 | H26 | 1.092773 |
| C23 | C25 | 1.392149 |
| C24 | H28 | 1.093992 |
| C24 | C27 | 1.395495 |
| C25 | H30 | 1.092703 |
| C25 | C29 | 1.396822 |
| C27 | H31 | 1.092716 |
| C27 | C29 | 1.393701 |
| C29 | H32 | 1.092580 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.39615590 | Eh |
| Nuclear Repulsion | 1685.87832872 | Eh |
| Electronic Energy | -2917.27448463 | Eh |
| One Electron Energy | -5091.58453602 | Eh |
| Two Electron Energy | 2174.31005139 | Eh |
| Potential Energy | -2363.37402678 | Eh |
| Kinetic Energy | 1131.97787088 | Eh |
| Virial Ratio | 2.08782706 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.07993 | -29.79177 | -2.71183 |
| y | -82.38074 | 82.85987 | 0.47914 |
| z | -9.40866 | 9.80974 | 0.40108 |
| μ [Debye] | 7.07354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.3961559 | Eh |
| Dispersion correction | -0.04607882 | Eh |
| Final Single Point Energy | -1231.44245035 | Eh |
| Nuclear Repulsion | 1685.87832872 | Eh |
| Zero point vibrational energy | 0.26220558 | Eh |
| Total enthalpy | -1231.1591475 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03175498 | Eh |
| Rotational entropy | 0.01660556 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06910809 | Eh |
| Final Gibbs free energy | -1231.22827959 | Eh |
Report data
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