GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-20-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472455 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H28IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H25 | 1.096296 |
| C1 | C6 | 1.395320 |
| C1 | C2 | 1.412702 |
| C2 | Ir7 | 2.031685 |
| C2 | C3 | 1.411361 |
| C3 | H29 | 1.095607 |
| C3 | C4 | 1.395248 |
| C4 | C5 | 1.394550 |
| C4 | H28 | 1.094377 |
| C5 | C6 | 1.394819 |
| C5 | H27 | 1.092910 |
| C6 | H26 | 1.094402 |
| Ir7 | H30 | 1.704644 |
| Ir7 | P17 | 2.269611 |
| Ir7 | N11 | 2.151188 |
| Ir7 | P8 | 2.293989 |
| P8 | C9 | 1.802579 |
| P8 | C36 | 1.825348 |
| P8 | C40 | 1.833606 |
| C9 | C10 | 1.450677 |
| C9 | H23 | 1.412058 |
| C9 | H24 | 1.099044 |
| C10 | C15 | 1.411501 |
| C10 | N11 | 1.366968 |
| N11 | C12 | 1.352671 |
| C12 | C16 | 1.505613 |
| C12 | C13 | 1.389190 |
| C13 | H19 | 1.090775 |
| C13 | C14 | 1.397848 |
| C14 | H20 | 1.092925 |
| C14 | C15 | 1.381267 |
| C15 | H18 | 1.091323 |
| C16 | H22 | 1.104727 |
| C16 | H21 | 1.101314 |
| C16 | P17 | 1.855335 |
| P17 | C48 | 1.828067 |
| P17 | C44 | 1.826109 |
| H23 | O34 | 1.220123 |
| H30 | O31 | 1.292256 |
| O31 | H33 | 1.142851 |
| O31 | H32 | 0.964962 |
| H33 | O34 | 1.268049 |
| O34 | H35 | 0.963349 |
| C36 | H38 | 1.100782 |
| C36 | H37 | 1.099413 |
| C36 | H39 | 1.098312 |
| C40 | H42 | 1.100543 |
| C40 | H41 | 1.100974 |
| C40 | H43 | 1.099089 |
| C44 | H47 | 1.098942 |
| C44 | H45 | 1.100600 |
| C44 | H46 | 1.100350 |
| C48 | H50 | 1.100821 |
| C48 | H51 | 1.099374 |
| C48 | H49 | 1.099946 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1654.90530098 | Eh |
| Nuclear Repulsion | 2725.30969486 | Eh |
| Electronic Energy | -4380.21499584 | Eh |
| One Electron Energy | -7732.41054210 | Eh |
| Two Electron Energy | 3352.19554627 | Eh |
| Potential Energy | -3230.06670099 | Eh |
| Kinetic Energy | 1575.16140001 | Eh |
| Virial Ratio | 2.05062586 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.48894 | -26.88339 | 1.60555 |
| y | -16.64250 | 17.50194 | 0.85944 |
| z | 34.31873 | -34.35968 | -0.04095 |
| μ [Debye] | 4.63006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1654.90530098 | Eh |
| Dispersion correction | -0.07568767 | Eh |
| Final Single Point Energy | -1654.98161103 | Eh |
| Nuclear Repulsion | 2725.30969486 | Eh |
Report data
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