GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-30-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472687 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H15N3PAg |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.230923 |
| C1 | Ag9 | 2.029854 |
| C2 | C11 | 1.428263 |
| N3 | N4 | 1.133407 |
| N4 | N5 | 1.219598 |
| N5 | C6 | 1.453863 |
| C6 | H7 | 1.105170 |
| C6 | C22 | 1.503179 |
| C6 | H8 | 1.107688 |
| Ag9 | P10 | 2.376261 |
| P10 | H35 | 1.414928 |
| P10 | H33 | 1.418916 |
| P10 | H34 | 1.414864 |
| C11 | C13 | 1.406992 |
| C11 | C12 | 1.407720 |
| C12 | C14 | 1.390734 |
| C12 | H15 | 1.091916 |
| C13 | H17 | 1.091125 |
| C13 | C16 | 1.390652 |
| C14 | H19 | 1.092948 |
| C14 | C18 | 1.395204 |
| C16 | H20 | 1.092705 |
| C16 | C18 | 1.394563 |
| C18 | H21 | 1.092704 |
| C22 | C24 | 1.399726 |
| C22 | C23 | 1.398693 |
| C23 | H26 | 1.091656 |
| C23 | C25 | 1.394400 |
| C24 | C27 | 1.393515 |
| C24 | H28 | 1.093686 |
| C25 | H30 | 1.093051 |
| C25 | C29 | 1.394925 |
| C27 | H31 | 1.093187 |
| C27 | C29 | 1.395827 |
| C29 | H32 | 1.093127 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.42187605 | Eh |
| Nuclear Repulsion | 1666.55590462 | Eh |
| Electronic Energy | -2897.97778067 | Eh |
| One Electron Energy | -5052.73033754 | Eh |
| Two Electron Energy | 2154.75255687 | Eh |
| Potential Energy | -2363.38318398 | Eh |
| Kinetic Energy | 1131.96130794 | Eh |
| Virial Ratio | 2.08786570 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.57356 | -64.37549 | -2.80193 |
| y | -107.19663 | 108.49458 | 1.29794 |
| z | -0.01564 | 0.66502 | 0.64938 |
| μ [Debye] | 8.02064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.42187605 | Eh |
| Dispersion correction | -0.04556476 | Eh |
| Final Single Point Energy | -1231.4674408 | Eh |
| Nuclear Repulsion | 1666.55590462 | Eh |
| Zero point vibrational energy | 0.26223997 | Eh |
| Total enthalpy | -1231.18322795 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03390133 | Eh |
| Rotational entropy | 0.01669182 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.0713407 | Eh |
| Final Gibbs free energy | -1231.25456865 | Eh |
Report data
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