GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_2 reaction-2-nebts-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472868 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.438580 |
| N1 | C19 | 1.466217 |
| N1 | C15 | 1.458003 |
| N1 | Sc23 | 2.468458 |
| C2 | H3 | 1.095520 |
| C2 | H4 | 1.094614 |
| C2 | C5 | 1.454050 |
| C2 | Sc23 | 2.201983 |
| C5 | C6 | 1.432988 |
| C5 | Sc23 | 2.400243 |
| C5 | C13 | 1.417047 |
| C6 | Sc23 | 2.472161 |
| C6 | C7 | 1.407382 |
| C7 | H8 | 1.090527 |
| C7 | C9 | 1.386375 |
| C9 | H10 | 1.091539 |
| C9 | C11 | 1.400266 |
| C11 | C13 | 1.383941 |
| C11 | H12 | 1.092130 |
| C13 | H14 | 1.092389 |
| C15 | H17 | 1.098935 |
| C15 | H16 | 1.104405 |
| C15 | H18 | 1.103087 |
| C19 | H22 | 1.103588 |
| C19 | H21 | 1.099538 |
| C19 | H20 | 1.095110 |
| Sc23 | C45 | 2.149146 |
| Sc23 | N26 | 2.257499 |
| C24 | C25 | 1.519733 |
| C24 | H32 | 1.107058 |
| C24 | H31 | 1.102475 |
| C24 | N26 | 1.476107 |
| C25 | H33 | 1.105351 |
| C25 | C27 | 1.522429 |
| C25 | H34 | 1.100702 |
| N26 | C30 | 1.483416 |
| N26 | C29 | 1.481530 |
| C27 | H36 | 1.103511 |
| C27 | H35 | 1.100125 |
| C27 | C28 | 1.521968 |
| C28 | H37 | 1.106323 |
| C28 | C29 | 1.517030 |
| C28 | H38 | 1.100193 |
| C29 | H40 | 1.107513 |
| C29 | H39 | 1.095715 |
| C30 | H42 | 1.102535 |
| C30 | H41 | 1.103519 |
| C30 | C43 | 1.568886 |
| C43 | C48 | 1.533218 |
| C43 | C45 | 1.545807 |
| C43 | H44 | 1.103047 |
| C45 | H47 | 1.100197 |
| C45 | H46 | 1.102464 |
| C48 | H49 | 1.100363 |
| C48 | H50 | 1.119412 |
| C48 | H51 | 1.099097 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17409897 | Eh |
| Nuclear Repulsion | 2211.57319633 | Eh |
| Electronic Energy | -3783.74729530 | Eh |
| One Electron Energy | -6516.41230323 | Eh |
| Two Electron Energy | 2732.66500793 | Eh |
| Potential Energy | -3133.83829779 | Eh |
| Kinetic Energy | 1561.66419882 | Eh |
| Virial Ratio | 2.00672994 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17409897 | Eh |
| Dispersion correction | -0.06687128 | Eh |
| Final Single Point Energy | -1572.26260718 | Eh |
| Nuclear Repulsion | 2211.57319633 | Eh |
| Zero point vibrational energy | 0.45345447 | Eh |
| Total enthalpy | -1571.77633807 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03277211 | Eh |
| Rotational entropy | 0.0161267 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.06941478 | Eh |
| Final Gibbs free energy | -1571.84325426 | Eh |
Report data
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