GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-14-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472449 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.217004 |
| C1 | C9 | 1.498307 |
| C1 | N3 | 1.359051 |
| N3 | O4 | 1.378110 |
| N3 | Pd20 | 1.976549 |
| O4 | C5 | 1.422158 |
| C5 | H8 | 1.098240 |
| C5 | H6 | 1.101917 |
| C5 | H7 | 1.099043 |
| C9 | C14 | 1.409114 |
| C9 | C10 | 1.388866 |
| C10 | H15 | 1.092598 |
| C10 | C11 | 1.395156 |
| C11 | C12 | 1.397756 |
| C11 | H16 | 1.092881 |
| C12 | H17 | 1.092565 |
| C12 | C13 | 1.392624 |
| C13 | H18 | 1.091891 |
| C13 | C14 | 1.404106 |
| C14 | H19 | 1.286311 |
| C14 | Pd20 | 2.073823 |
| H19 | Pd20 | 1.928558 |
| Pd20 | O28 | 2.114019 |
| Pd20 | O21 | 2.027879 |
| O21 | C22 | 1.275105 |
| C22 | C23 | 1.509761 |
| C22 | O27 | 1.241296 |
| C23 | H26 | 1.096441 |
| C23 | H24 | 1.100825 |
| C23 | H25 | 1.098090 |
| O28 | C29 | 1.231717 |
| C29 | O30 | 1.295095 |
| C29 | C31 | 1.495026 |
| O30 | H35 | 1.015912 |
| C31 | H33 | 1.099071 |
| C31 | H32 | 1.094723 |
| C31 | H34 | 1.100349 |
| O36 | H37 | 1.021155 |
| O36 | C38 | 1.404768 |
| C38 | H41 | 1.104760 |
| C38 | H40 | 1.102791 |
| C38 | H39 | 1.099824 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01434732 | Eh |
| Nuclear Repulsion | 2250.42950990 | Eh |
| Electronic Energy | -3464.44385722 | Eh |
| One Electron Energy | -6189.75012323 | Eh |
| Two Electron Energy | 2725.30626601 | Eh |
| Potential Energy | -2338.77432218 | Eh |
| Kinetic Energy | 1124.75997486 | Eh |
| Virial Ratio | 2.07935415 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.42673 | 29.82169 | 0.39496 |
| y | -4.72126 | 5.63416 | 0.91290 |
| z | 21.01251 | -21.04355 | -0.03104 |
| μ [Debye] | 2.52950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01434732 | Eh |
| Dispersion correction | -0.04710893 | Eh |
| Final Single Point Energy | -1214.06538037 | Eh |
| Nuclear Repulsion | 2250.4295099 | Eh |
Report data
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