GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-30-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492661 |
| 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 | Ag9 | 2.033286 |
| C1 | C2 | 1.228799 |
| C2 | C11 | 1.426393 |
| N3 | N4 | 1.131214 |
| N4 | N5 | 1.223851 |
| N5 | C6 | 1.464703 |
| C6 | C22 | 1.504379 |
| C6 | H7 | 1.103866 |
| C6 | H8 | 1.102761 |
| Ag9 | P10 | 2.376865 |
| P10 | H33 | 1.418470 |
| P10 | H35 | 1.415627 |
| P10 | H34 | 1.415874 |
| C11 | C12 | 1.407405 |
| C11 | C13 | 1.407547 |
| C12 | C14 | 1.390986 |
| C12 | H15 | 1.091749 |
| C13 | C16 | 1.390694 |
| C13 | H17 | 1.091735 |
| C14 | H19 | 1.093141 |
| C14 | C18 | 1.394889 |
| C16 | H20 | 1.093016 |
| C16 | C18 | 1.395013 |
| C18 | H21 | 1.092750 |
| C22 | C24 | 1.399940 |
| C22 | C23 | 1.396697 |
| C23 | H26 | 1.094297 |
| C23 | C25 | 1.394385 |
| C24 | H28 | 1.089490 |
| C24 | C27 | 1.393848 |
| C25 | H30 | 1.092271 |
| C25 | C29 | 1.393493 |
| C27 | C29 | 1.393940 |
| C27 | H31 | 1.092682 |
| C29 | H32 | 1.087925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.41844768 | Eh |
| Nuclear Repulsion | 1671.46505382 | Eh |
| Electronic Energy | -2902.88350150 | Eh |
| One Electron Energy | -5062.73154682 | Eh |
| Two Electron Energy | 2159.84804532 | Eh |
| Potential Energy | -2363.41877911 | Eh |
| Kinetic Energy | 1132.00033143 | Eh |
| Virial Ratio | 2.08782517 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.77142 | -55.01624 | -3.24481 |
| y | -81.38038 | 81.42630 | 0.04592 |
| z | 34.59112 | -34.73758 | -0.14646 |
| μ [Debye] | 8.25689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.41844768 | Eh |
| Dispersion correction | -0.04558876 | Eh |
| Final Single Point Energy | -1231.46403644 | Eh |
| Nuclear Repulsion | 1671.46505382 | Eh |
| Zero point vibrational energy | 0.2621046 | Eh |
| Total enthalpy | -1231.18152294 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03061295 | Eh |
| Rotational entropy | 0.0166508 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.06801129 | Eh |
| Final Gibbs free energy | -1231.24953423 | Eh |
Report data
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