GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-2-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492528 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467707 |
| N1 | C6 | 1.455540 |
| N1 | C15 | 1.463945 |
| N1 | Sc23 | 2.246271 |
| C2 | H4 | 1.095401 |
| C2 | C5 | 1.465204 |
| C2 | H3 | 1.100092 |
| C2 | Sc23 | 2.203955 |
| C5 | C13 | 1.415818 |
| C5 | C6 | 1.428102 |
| C5 | Sc23 | 2.489249 |
| C6 | C7 | 1.403763 |
| C6 | Sc23 | 2.505685 |
| C7 | H8 | 1.090500 |
| C7 | C9 | 1.384120 |
| C9 | C11 | 1.400665 |
| C9 | H10 | 1.091425 |
| C11 | C13 | 1.382134 |
| C11 | H12 | 1.092232 |
| C13 | H14 | 1.092481 |
| C15 | H16 | 1.102753 |
| C15 | H18 | 1.102580 |
| C15 | H17 | 1.099787 |
| C19 | H22 | 1.102816 |
| C19 | H20 | 1.096110 |
| C19 | H21 | 1.099369 |
| Sc23 | C45 | 2.208047 |
| Sc23 | C43 | 2.551336 |
| Sc23 | C30 | 2.294571 |
| Sc23 | N26 | 2.187356 |
| C24 | H31 | 1.101950 |
| C24 | C25 | 1.517442 |
| C24 | N26 | 1.471988 |
| C24 | H32 | 1.106935 |
| C25 | H34 | 1.100530 |
| C25 | C27 | 1.522476 |
| C25 | H33 | 1.103816 |
| N26 | C29 | 1.473956 |
| N26 | C30 | 1.443456 |
| C27 | H36 | 1.104024 |
| C27 | H35 | 1.099932 |
| C27 | C28 | 1.522164 |
| C28 | H38 | 1.100297 |
| C28 | C29 | 1.518434 |
| C28 | H37 | 1.101520 |
| C29 | H40 | 1.107817 |
| C29 | H39 | 1.105751 |
| C30 | H42 | 1.103170 |
| C30 | H41 | 1.097577 |
| C43 | C45 | 1.414376 |
| C43 | C48 | 1.502825 |
| C43 | H44 | 1.095953 |
| C45 | H46 | 1.096833 |
| C45 | H47 | 1.097687 |
| C48 | H50 | 1.100818 |
| C48 | H49 | 1.098888 |
| C48 | H51 | 1.101508 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17847366 | Eh |
| Nuclear Repulsion | 2197.94408776 | Eh |
| Electronic Energy | -3770.12256142 | Eh |
| One Electron Energy | -6489.34370557 | Eh |
| Two Electron Energy | 2719.22114415 | Eh |
| Potential Energy | -3133.94659431 | Eh |
| Kinetic Energy | 1561.76812065 | Eh |
| Virial Ratio | 2.00666575 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42434 | -2.72374 | -0.29940 |
| y | -13.64396 | 12.73817 | -0.90578 |
| z | 6.08011 | -5.03919 | 1.04092 |
| μ [Debye] | 3.58889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17847366 | Eh |
| Dispersion correction | -0.06566247 | Eh |
| Final Single Point Energy | -1572.24604921 | Eh |
| Nuclear Repulsion | 2197.94408776 | Eh |
| Zero point vibrational energy | 0.45106494 | Eh |
| Total enthalpy | -1571.77019291 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03391669 | Eh |
| Rotational entropy | 0.01617782 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07061048 | Eh |
| Final Gibbs free energy | -1571.84080339 | Eh |
Report data
This HTML file
