GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-2-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472437 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.490293 |
| N1 | C15 | 1.464672 |
| N1 | C6 | 1.460495 |
| N1 | Sc23 | 2.454943 |
| C2 | C5 | 1.482772 |
| C2 | H3 | 1.104532 |
| C2 | H4 | 1.095676 |
| C2 | Sc23 | 2.185562 |
| C5 | C13 | 1.414086 |
| C5 | C6 | 1.423691 |
| C5 | Sc23 | 2.469620 |
| C6 | C7 | 1.398486 |
| C6 | Sc23 | 2.543608 |
| C7 | C9 | 1.396924 |
| C7 | H8 | 1.090778 |
| C9 | H10 | 1.090439 |
| C9 | C11 | 1.396373 |
| C11 | C13 | 1.387007 |
| C11 | H12 | 1.095771 |
| C13 | H14 | 1.092498 |
| C15 | H17 | 1.093971 |
| C15 | H16 | 1.101579 |
| C15 | H18 | 1.095752 |
| C19 | H22 | 1.098039 |
| C19 | H21 | 1.099003 |
| C19 | H20 | 1.092519 |
| Sc23 | N26 | 2.224586 |
| Sc23 | C45 | 2.174947 |
| C24 | H31 | 1.113990 |
| C24 | C25 | 1.529495 |
| C24 | H32 | 1.107143 |
| C24 | N26 | 1.467547 |
| C25 | C27 | 1.522291 |
| C25 | H34 | 1.100227 |
| C25 | H33 | 1.111415 |
| N26 | C30 | 1.464900 |
| N26 | C29 | 1.473362 |
| C27 | H36 | 1.098437 |
| C27 | H35 | 1.092791 |
| C27 | C28 | 1.516462 |
| C28 | H37 | 1.105183 |
| C28 | C29 | 1.511180 |
| C28 | H38 | 1.101730 |
| C29 | H40 | 1.111684 |
| C29 | H39 | 1.099926 |
| C30 | H42 | 1.103247 |
| C30 | H41 | 1.098818 |
| C30 | C43 | 1.592285 |
| C43 | C48 | 1.530060 |
| C43 | C45 | 1.524440 |
| C43 | H44 | 1.105704 |
| C45 | H46 | 1.100510 |
| C45 | H47 | 1.098010 |
| C48 | H49 | 1.099300 |
| C48 | H50 | 1.127594 |
| C48 | H51 | 1.100911 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17698653 | Eh |
| Nuclear Repulsion | 2193.92698483 | Eh |
| Electronic Energy | -3766.10397136 | Eh |
| One Electron Energy | -6481.33380304 | Eh |
| Two Electron Energy | 2715.22983168 | Eh |
| Potential Energy | -3133.86398563 | Eh |
| Kinetic Energy | 1561.68699910 | Eh |
| Virial Ratio | 2.00671709 |
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.92286 | -4.00412 | -0.08127 |
| y | -11.63088 | 10.96996 | -0.66092 |
| z | 3.91680 | -2.52055 | 1.39625 |
| μ [Debye] | 3.93193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17698653 | Eh |
| Dispersion correction | -0.06713591 | Eh |
| Final Single Point Energy | -1572.24152678 | Eh |
| Nuclear Repulsion | 2193.92698483 | Eh |
Report data
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