GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-30-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472495 |
| 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 | 1.232917 |
| C1 | Ag9 | 2.076679 |
| C2 | C11 | 1.441787 |
| N3 | N4 | 1.147759 |
| N4 | N5 | 1.254856 |
| N5 | C6 | 1.446416 |
| C6 | H7 | 1.106001 |
| C6 | H8 | 1.107976 |
| C6 | C22 | 1.492394 |
| Ag9 | P10 | 2.334419 |
| P10 | H34 | 1.445566 |
| P10 | H35 | 1.438973 |
| P10 | H33 | 1.425549 |
| C11 | C12 | 1.409468 |
| C11 | C13 | 1.448633 |
| C12 | C14 | 1.374689 |
| C12 | H15 | 1.089010 |
| C13 | H17 | 1.085102 |
| C13 | C16 | 1.380772 |
| C14 | H19 | 1.111342 |
| C14 | C18 | 1.387827 |
| C16 | C18 | 1.412600 |
| C16 | H20 | 1.100219 |
| C18 | H21 | 1.093385 |
| C22 | C23 | 1.432741 |
| C22 | C24 | 1.452084 |
| C23 | H26 | 1.116961 |
| C23 | C25 | 1.393009 |
| C24 | H28 | 1.088642 |
| C24 | C27 | 1.395521 |
| C25 | H30 | 1.129524 |
| C25 | C29 | 1.382777 |
| C27 | C29 | 1.391645 |
| C27 | H31 | 1.083852 |
| C29 | H32 | 1.135981 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1231.30902714 | Eh |
| Nuclear Repulsion | 1696.60232468 | Eh |
| Electronic Energy | -2927.91135182 | Eh |
| One Electron Energy | -5112.85662270 | Eh |
| Two Electron Energy | 2184.94527087 | Eh |
| Potential Energy | -2363.26242891 | Eh |
| Kinetic Energy | 1131.95340177 | 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 | 33.83951 | -36.65497 | -2.81546 |
| y | -81.56697 | 81.99091 | 0.42394 |
| z | -20.09384 | 19.04468 | -1.04915 |
| μ [Debye] | 7.71270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1231.30902714 | Eh |
| Dispersion correction | -0.0466603 | Eh |
| Final Single Point Energy | -1231.35568744 | Eh |
| Nuclear Repulsion | 1696.60232468 | Eh |
| Zero point vibrational energy | 0.25834191 | Eh |
| Total enthalpy | -1231.07890498 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0263301 | Eh |
| Rotational entropy | 0.01657715 | Eh |
| Translational entropy | 0.02074754 | Eh |
| Final entropy | 0.0636548 | Eh |
| Final Gibbs free energy | -1231.14255978 | Eh |
Report data
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