GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS reaction-21-nebts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472456 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.400951 |
| C1 | H20 | 1.090837 |
| C1 | C6 | 1.386700 |
| C2 | N3 | 1.350921 |
| C2 | C7 | 1.475328 |
| N3 | C4 | 1.346865 |
| N3 | Ir9 | 2.172951 |
| C4 | C5 | 1.391757 |
| C4 | C11 | 1.499581 |
| C5 | H21 | 1.090717 |
| C5 | C6 | 1.393894 |
| C6 | H22 | 1.092761 |
| C7 | H27 | 1.190795 |
| C7 | P8 | 1.825016 |
| C7 | H28 | 1.098435 |
| P8 | C23 | 1.821858 |
| P8 | C24 | 1.815849 |
| P8 | Ir9 | 2.304426 |
| Ir9 | H40 | 1.590360 |
| Ir9 | C12 | 2.051366 |
| Ir9 | H36 | 1.784773 |
| Ir9 | H41 | 1.917457 |
| Ir9 | P10 | 2.294296 |
| P10 | C11 | 1.844044 |
| P10 | C29 | 1.820314 |
| P10 | C30 | 1.819797 |
| C11 | H26 | 1.099555 |
| C11 | H25 | 1.109971 |
| C12 | C17 | 1.409962 |
| C12 | C13 | 1.411135 |
| C13 | H31 | 1.093161 |
| C13 | C14 | 1.395335 |
| C14 | H32 | 1.094146 |
| C14 | C15 | 1.393848 |
| C15 | H33 | 1.092809 |
| C15 | C16 | 1.393271 |
| C16 | H34 | 1.094011 |
| C16 | C17 | 1.395736 |
| C17 | H35 | 1.094811 |
| O18 | H39 | 0.962692 |
| O19 | H37 | 0.962952 |
| O19 | H38 | 1.106996 |
| C23 | H42 | 1.100323 |
| C23 | H43 | 1.100481 |
| C23 | H44 | 1.098770 |
| C24 | H45 | 1.100732 |
| C24 | H47 | 1.099416 |
| C24 | H46 | 1.106285 |
| C29 | H53 | 1.100271 |
| C29 | H51 | 1.100314 |
| C29 | H52 | 1.098966 |
| C30 | H48 | 1.100366 |
| C30 | H50 | 1.099507 |
| C30 | H49 | 1.099910 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.08871847 | Eh |
| Nuclear Repulsion | 2778.35511709 | Eh |
| Electronic Energy | -4434.44383557 | Eh |
| One Electron Energy | -7839.05575982 | Eh |
| Two Electron Energy | 3404.61192425 | Eh |
| Potential Energy | -3232.18868174 | Eh |
| Kinetic Energy | 1576.09996326 | Eh |
| Virial Ratio | 2.05075107 |
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.02235 | -32.87865 | 1.14370 |
| y | -4.04262 | 4.93560 | 0.89298 |
| z | 12.36261 | -13.23841 | -0.87580 |
| μ [Debye] | 4.30794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.08871847 | Eh |
| Dispersion correction | -0.07976241 | Eh |
| Final Single Point Energy | -1656.16988583 | Eh |
| Nuclear Repulsion | 2778.35511709 | Eh |
Report data
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