GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-1-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501347 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C24H37N3Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.334155 |
| N1 | C16 | 1.463398 |
| N1 | C20 | 1.473486 |
| N1 | C7 | 1.446279 |
| N2 | Sc45 | 2.389388 |
| N2 | C41 | 1.467739 |
| N2 | C28 | 1.443116 |
| N2 | C37 | 1.472350 |
| C3 | Sc45 | 2.249360 |
| C3 | C6 | 1.462093 |
| C3 | H5 | 1.097401 |
| C3 | H4 | 1.098429 |
| C6 | C7 | 1.425481 |
| C6 | C14 | 1.416010 |
| C7 | C8 | 1.402856 |
| C8 | H9 | 1.090170 |
| C8 | C10 | 1.386608 |
| C10 | H11 | 1.091534 |
| C10 | C12 | 1.400749 |
| C12 | C14 | 1.383531 |
| C12 | H13 | 1.092338 |
| C14 | H15 | 1.092504 |
| C16 | H18 | 1.097069 |
| C16 | H17 | 1.103145 |
| C16 | H19 | 1.096405 |
| C20 | H22 | 1.097315 |
| C20 | H21 | 1.093969 |
| C20 | H23 | 1.102879 |
| C24 | Sc45 | 2.431544 |
| C24 | C27 | 1.482240 |
| C24 | H25 | 1.098219 |
| C24 | H26 | 1.098461 |
| C24 | H64 | 1.394157 |
| C27 | C28 | 1.424221 |
| C27 | C35 | 1.412195 |
| C28 | C29 | 1.404037 |
| C29 | C31 | 1.385887 |
| C29 | H30 | 1.089296 |
| C31 | C33 | 1.398108 |
| C31 | H32 | 1.091609 |
| C33 | H34 | 1.092176 |
| C33 | C35 | 1.384580 |
| C35 | H36 | 1.092897 |
| C37 | H38 | 1.097905 |
| C37 | H39 | 1.093649 |
| C37 | H40 | 1.102913 |
| C41 | H44 | 1.103483 |
| C41 | H42 | 1.093452 |
| C41 | H43 | 1.097481 |
| Sc45 | H64 | 1.900074 |
| Sc45 | C52 | 2.285670 |
| Sc45 | N48 | 2.246728 |
| C46 | N48 | 1.470214 |
| C46 | H53 | 1.100490 |
| C46 | H54 | 1.108334 |
| C46 | C47 | 1.518160 |
| C47 | H55 | 1.102335 |
| C47 | C49 | 1.522962 |
| C47 | H56 | 1.100914 |
| N48 | C51 | 1.471971 |
| N48 | C52 | 1.458899 |
| C49 | H58 | 1.103816 |
| C49 | C50 | 1.522782 |
| C49 | H57 | 1.100313 |
| C50 | H59 | 1.104104 |
| C50 | H60 | 1.100480 |
| C50 | C51 | 1.515446 |
| C51 | H62 | 1.107635 |
| C51 | H61 | 1.097298 |
| C52 | H65 | 1.101547 |
| C52 | H63 | 1.098431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26749766 | Eh |
| Nuclear Repulsion | 3437.86217125 | Eh |
| Electronic Energy | -5297.12966891 | Eh |
| One Electron Energy | -9345.65880206 | Eh |
| Two Electron Energy | 4048.52913314 | Eh |
| Potential Energy | -3704.96243747 | Eh |
| Kinetic Energy | 1845.69493981 | Eh |
| Virial Ratio | 2.00735363 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81896 | 7.24378 | 0.42482 |
| y | -10.31980 | 9.70160 | -0.61820 |
| z | 2.81989 | -2.22466 | 0.59523 |
| μ [Debye] | 2.43395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26749766 | Eh |
| Dispersion correction | -0.09747107 | Eh |
| Final Single Point Energy | -1859.36496873 | Eh |
| Nuclear Repulsion | 3437.86217125 | Eh |
| Zero point vibrational energy | 0.57179734 | Eh |
| Total enthalpy | -1858.76430978 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04284984 | Eh |
| Rotational entropy | 0.01677775 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08050593 | Eh |
| Final Gibbs free energy | -1858.84481571 | Eh |
Report data
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