GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-2-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492509 |
| 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 | 1.467693 |
| N1 | C6 | 1.455536 |
| N1 | C15 | 1.463933 |
| N1 | Sc23 | 2.246252 |
| C2 | H4 | 1.095457 |
| C2 | C5 | 1.465177 |
| C2 | H3 | 1.100233 |
| C2 | Sc23 | 2.203946 |
| C5 | C13 | 1.415826 |
| C5 | C6 | 1.428111 |
| C5 | Sc23 | 2.489343 |
| C6 | C7 | 1.403764 |
| C6 | Sc23 | 2.505744 |
| C7 | H8 | 1.090508 |
| C7 | C9 | 1.384130 |
| C9 | C11 | 1.400679 |
| C9 | H10 | 1.091432 |
| C11 | C13 | 1.382139 |
| C11 | H12 | 1.092246 |
| C13 | H14 | 1.092490 |
| C15 | H16 | 1.102756 |
| C15 | H18 | 1.102591 |
| C15 | H17 | 1.099821 |
| C19 | H22 | 1.102830 |
| C19 | H20 | 1.096069 |
| C19 | H21 | 1.099341 |
| Sc23 | C45 | 2.208066 |
| Sc23 | C43 | 2.551271 |
| Sc23 | C30 | 2.294536 |
| Sc23 | N26 | 2.187440 |
| C24 | H31 | 1.101944 |
| C24 | C25 | 1.517444 |
| C24 | N26 | 1.471984 |
| C24 | H32 | 1.106917 |
| C25 | H34 | 1.100522 |
| C25 | C27 | 1.522440 |
| C25 | H33 | 1.103781 |
| N26 | C29 | 1.473936 |
| N26 | C30 | 1.443454 |
| C27 | H36 | 1.103994 |
| C27 | H35 | 1.099930 |
| C27 | C28 | 1.522164 |
| C28 | H38 | 1.100255 |
| C28 | C29 | 1.518420 |
| C28 | H37 | 1.101472 |
| C29 | H40 | 1.107797 |
| C29 | H39 | 1.105761 |
| C30 | H42 | 1.103176 |
| C30 | H41 | 1.097573 |
| C43 | C45 | 1.414421 |
| C43 | C48 | 1.502806 |
| C43 | H44 | 1.095992 |
| C45 | H46 | 1.096858 |
| C45 | H47 | 1.097710 |
| C48 | H50 | 1.100777 |
| C48 | H49 | 1.098970 |
| C48 | H51 | 1.101651 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17526254 | Eh |
| Nuclear Repulsion | 2190.68007205 | Eh |
| Electronic Energy | -3762.85533459 | Eh |
| One Electron Energy | -6474.84385865 | Eh |
| Two Electron Energy | 2711.98852406 | Eh |
| Potential Energy | -3133.80150281 | Eh |
| Kinetic Energy | 1561.62624027 | Eh |
| Virial Ratio | 2.00675515 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42601 | -2.72586 | -0.29985 |
| y | -13.64688 | 12.74077 | -0.90611 |
| z | 6.06860 | -5.02739 | 1.04121 |
| μ [Debye] | 3.59021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17526254 | Eh |
| Dispersion correction | -0.06565522 | Eh |
| Final Single Point Energy | -1572.24604998 | Eh |
| Nuclear Repulsion | 2190.68007205 | Eh |
| Zero point vibrational energy | 0.45047192 | Eh |
| Total enthalpy | -1571.7671021 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03396478 | Eh |
| Rotational entropy | 0.01618926 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07067002 | Eh |
| Final Gibbs free energy | -1571.83777212 | Eh |
Report data
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