GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-30-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492657 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C15H15N3PAg |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.268041 |
| C1 | Ag9 | 2.033197 |
| C2 | C11 | 1.451855 |
| N3 | N4 | 1.175977 |
| N4 | N5 | 1.260661 |
| N5 | Ag9 | 2.344505 |
| N5 | C6 | 1.454219 |
| C6 | H7 | 1.104526 |
| C6 | C22 | 1.505927 |
| C6 | H8 | 1.105159 |
| Ag9 | P10 | 2.383947 |
| P10 | H33 | 1.419248 |
| P10 | H34 | 1.417090 |
| P10 | H35 | 1.417551 |
| C11 | C13 | 1.407687 |
| C11 | C12 | 1.401913 |
| C12 | H15 | 1.088887 |
| C12 | C14 | 1.392891 |
| C13 | C16 | 1.389319 |
| C13 | H17 | 1.091797 |
| C14 | C18 | 1.393113 |
| C14 | H19 | 1.092912 |
| C16 | C18 | 1.395681 |
| C16 | H20 | 1.092848 |
| C18 | H21 | 1.092676 |
| C22 | C24 | 1.397275 |
| C22 | C23 | 1.400535 |
| C23 | H26 | 1.092857 |
| C23 | C25 | 1.393357 |
| C24 | H28 | 1.093715 |
| C24 | C27 | 1.395640 |
| C25 | H30 | 1.092851 |
| C25 | C29 | 1.395933 |
| C27 | H31 | 1.092689 |
| C27 | C29 | 1.393861 |
| C29 | H32 | 1.092448 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.39608870 | Eh |
| Nuclear Repulsion | 1685.34505042 | Eh |
| Electronic Energy | -2916.74113911 | Eh |
| One Electron Energy | -5090.51236545 | Eh |
| Two Electron Energy | 2173.77122634 | Eh |
| Potential Energy | -2363.37268703 | Eh |
| Kinetic Energy | 1131.97659833 | Eh |
| Virial Ratio | 2.08782822 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.39004 | -31.07439 | -2.68435 |
| y | -77.80324 | 78.32691 | 0.52366 |
| z | 4.46327 | -4.21776 | 0.24551 |
| μ [Debye] | 6.97965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.3960887 | Eh |
| Dispersion correction | -0.04593278 | Eh |
| Final Single Point Energy | -1231.44202148 | Eh |
| Nuclear Repulsion | 1685.34505042 | Eh |
| Zero point vibrational energy | 0.2621383 | Eh |
| Total enthalpy | -1231.15871967 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03302262 | Eh |
| Rotational entropy | 0.01659979 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.07036996 | Eh |
| Final Gibbs free energy | -1231.22908963 | Eh |
Report data
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