GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-2-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501319 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467720 |
| N1 | C6 | 1.455529 |
| N1 | C15 | 1.463941 |
| N1 | Sc23 | 2.246278 |
| C2 | H4 | 1.095316 |
| C2 | C5 | 1.465211 |
| C2 | H3 | 1.099951 |
| C2 | Sc23 | 2.204017 |
| C5 | C13 | 1.415840 |
| C5 | C6 | 1.428108 |
| C5 | Sc23 | 2.489059 |
| C6 | C7 | 1.403769 |
| C6 | Sc23 | 2.505479 |
| C7 | H8 | 1.090493 |
| C7 | C9 | 1.384151 |
| C9 | C11 | 1.400655 |
| C9 | H10 | 1.091436 |
| C11 | C13 | 1.382145 |
| C11 | H12 | 1.092269 |
| C13 | H14 | 1.092475 |
| C15 | H16 | 1.102750 |
| C15 | H18 | 1.102576 |
| C15 | H17 | 1.099774 |
| C19 | H22 | 1.102812 |
| C19 | H20 | 1.096122 |
| C19 | H21 | 1.099384 |
| Sc23 | C45 | 2.208087 |
| Sc23 | C43 | 2.551400 |
| Sc23 | C30 | 2.294494 |
| Sc23 | N26 | 2.187305 |
| C24 | H31 | 1.101974 |
| C24 | C25 | 1.517425 |
| C24 | N26 | 1.471994 |
| C24 | H32 | 1.106978 |
| C25 | H34 | 1.100538 |
| C25 | C27 | 1.522470 |
| C25 | H33 | 1.103843 |
| N26 | C29 | 1.473944 |
| N26 | C30 | 1.443449 |
| C27 | H36 | 1.104019 |
| C27 | H35 | 1.099900 |
| C27 | C28 | 1.522165 |
| C28 | H38 | 1.100280 |
| C28 | C29 | 1.518418 |
| C28 | H37 | 1.101527 |
| C29 | H40 | 1.107814 |
| C29 | H39 | 1.105747 |
| C30 | H42 | 1.103206 |
| C30 | H41 | 1.097608 |
| C43 | C45 | 1.414340 |
| C43 | C48 | 1.502872 |
| C43 | H44 | 1.095926 |
| C45 | H46 | 1.096805 |
| C45 | H47 | 1.097648 |
| C48 | H50 | 1.100867 |
| C48 | H49 | 1.098806 |
| C48 | H51 | 1.101513 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17773805 | Eh |
| Nuclear Repulsion | 2196.05881253 | Eh |
| Electronic Energy | -3768.23655058 | Eh |
| One Electron Energy | -6485.61242957 | Eh |
| Two Electron Energy | 2717.37587899 | Eh |
| Potential Energy | -3133.88161856 | Eh |
| Kinetic Energy | 1561.70388050 | Eh |
| Virial Ratio | 2.00670669 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42569 | -2.72530 | -0.29961 |
| y | -13.64425 | 12.73817 | -0.90607 |
| z | 6.07949 | -5.03892 | 1.04058 |
| μ [Debye] | 3.58883 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17773805 | Eh |
| Dispersion correction | -0.06566254 | Eh |
| Final Single Point Energy | -1572.24604956 | Eh |
| Nuclear Repulsion | 2196.05881253 | Eh |
| Zero point vibrational energy | 0.45084148 | Eh |
| Total enthalpy | -1571.7695372 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03387474 | Eh |
| Rotational entropy | 0.01618085 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07057156 | Eh |
| Final Gibbs free energy | -1571.84010877 | Eh |
Report data
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