GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-1-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472466 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.337757 |
| N1 | C16 | 1.463339 |
| N1 | C20 | 1.473538 |
| N1 | C7 | 1.446134 |
| N2 | Sc45 | 2.390118 |
| N2 | C41 | 1.467605 |
| N2 | C28 | 1.442880 |
| N2 | C37 | 1.472361 |
| C3 | Sc45 | 2.250001 |
| C3 | C6 | 1.461551 |
| C3 | H5 | 1.097354 |
| C3 | H4 | 1.098219 |
| C6 | C7 | 1.425637 |
| C6 | C14 | 1.416133 |
| C7 | C8 | 1.402902 |
| C8 | H9 | 1.090200 |
| C8 | C10 | 1.386576 |
| C10 | H11 | 1.091533 |
| C10 | C12 | 1.400840 |
| C12 | C14 | 1.383466 |
| C12 | H13 | 1.092337 |
| C14 | H15 | 1.092515 |
| C16 | H18 | 1.097115 |
| C16 | H17 | 1.103169 |
| C16 | H19 | 1.096328 |
| C20 | H22 | 1.097270 |
| C20 | H21 | 1.093954 |
| C20 | H23 | 1.102876 |
| C24 | Sc45 | 2.428489 |
| C24 | C27 | 1.482186 |
| C24 | H25 | 1.098132 |
| C24 | H26 | 1.098413 |
| C24 | H64 | 1.394986 |
| C27 | C28 | 1.424356 |
| C27 | C35 | 1.412282 |
| C28 | C29 | 1.404099 |
| C29 | C31 | 1.385768 |
| C29 | H30 | 1.089282 |
| C31 | C33 | 1.398200 |
| C31 | H32 | 1.091608 |
| C33 | H34 | 1.092179 |
| C33 | C35 | 1.384456 |
| C35 | H36 | 1.092896 |
| C37 | H38 | 1.097901 |
| C37 | H39 | 1.093652 |
| C37 | H40 | 1.102919 |
| C41 | H44 | 1.103475 |
| C41 | H42 | 1.093502 |
| C41 | H43 | 1.097452 |
| Sc45 | H64 | 1.899100 |
| Sc45 | C52 | 2.285678 |
| Sc45 | N48 | 2.247023 |
| C46 | N48 | 1.470210 |
| C46 | H53 | 1.100464 |
| C46 | H54 | 1.108317 |
| C46 | C47 | 1.518159 |
| C47 | H55 | 1.102247 |
| C47 | C49 | 1.522952 |
| C47 | H56 | 1.100909 |
| N48 | C51 | 1.472059 |
| N48 | C52 | 1.458941 |
| C49 | H58 | 1.103815 |
| C49 | C50 | 1.522774 |
| C49 | H57 | 1.100312 |
| C50 | H59 | 1.104189 |
| C50 | H60 | 1.100481 |
| C50 | C51 | 1.515400 |
| C51 | H62 | 1.107621 |
| C51 | H61 | 1.097292 |
| C52 | H65 | 1.101505 |
| C52 | H63 | 1.098351 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26746969 | Eh |
| Nuclear Repulsion | 3438.42943893 | Eh |
| Electronic Energy | -5297.69690861 | Eh |
| One Electron Energy | -9346.79396634 | Eh |
| Two Electron Energy | 4049.09705773 | Eh |
| Potential Energy | -3704.96290436 | Eh |
| Kinetic Energy | 1845.69543467 | Eh |
| Virial Ratio | 2.00735334 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.84034 | 7.25601 | 0.41567 |
| y | -10.30252 | 9.67863 | -0.62389 |
| z | 2.89539 | -2.29749 | 0.59790 |
| μ [Debye] | 2.43736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26746969 | Eh |
| Dispersion correction | -0.09749046 | Eh |
| Final Single Point Energy | -1859.36496014 | Eh |
| Nuclear Repulsion | 3438.42943893 | Eh |
| Zero point vibrational energy | 0.57182408 | Eh |
| Total enthalpy | -1858.76427819 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04284909 | Eh |
| Rotational entropy | 0.01677691 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08050433 | Eh |
| Final Gibbs free energy | -1858.84478252 | Eh |
Report data
This HTML file
