GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-21-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472416 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.389632 |
| C1 | C2 | 1.395633 |
| C1 | H20 | 1.091251 |
| C2 | C7 | 1.499801 |
| C2 | N3 | 1.348815 |
| N3 | C4 | 1.349623 |
| N3 | Ir9 | 2.165828 |
| C4 | C5 | 1.393227 |
| C4 | C11 | 1.502114 |
| C5 | C6 | 1.390999 |
| C5 | H21 | 1.091119 |
| C6 | H22 | 1.092411 |
| C7 | H27 | 1.109937 |
| C7 | P8 | 1.852963 |
| C7 | H28 | 1.100076 |
| P8 | C24 | 1.821982 |
| P8 | C23 | 1.823385 |
| P8 | Ir9 | 2.271708 |
| Ir9 | C12 | 2.047801 |
| Ir9 | H40 | 1.656803 |
| Ir9 | H36 | 1.691545 |
| Ir9 | P10 | 2.267932 |
| P10 | C11 | 1.855936 |
| P10 | C30 | 1.824179 |
| P10 | C29 | 1.823755 |
| C11 | H25 | 1.105745 |
| C11 | H26 | 1.100238 |
| C12 | C13 | 1.411568 |
| C12 | C17 | 1.410901 |
| C13 | C14 | 1.395965 |
| C13 | H31 | 1.093057 |
| C14 | H32 | 1.094465 |
| C14 | C15 | 1.393928 |
| C15 | H33 | 1.093104 |
| C15 | C16 | 1.394003 |
| C16 | C17 | 1.395791 |
| C16 | H34 | 1.094466 |
| C17 | H35 | 1.092898 |
| O18 | H39 | 0.962082 |
| O18 | H38 | 0.981944 |
| O19 | H37 | 0.964049 |
| O19 | H41 | 0.999403 |
| C23 | H42 | 1.100652 |
| C23 | H43 | 1.100544 |
| C23 | H44 | 1.098574 |
| C24 | H47 | 1.099838 |
| C24 | H45 | 1.100767 |
| C24 | H46 | 1.099681 |
| C29 | H51 | 1.100757 |
| C29 | H53 | 1.100456 |
| C29 | H52 | 1.098679 |
| C30 | H48 | 1.100664 |
| C30 | H49 | 1.100081 |
| C30 | H50 | 1.098845 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.13265719 | Eh |
| Nuclear Repulsion | 2758.52334330 | Eh |
| Electronic Energy | -4414.65600048 | Eh |
| One Electron Energy | -7799.31823625 | Eh |
| Two Electron Energy | 3384.66223577 | Eh |
| Potential Energy | -3232.25777294 | Eh |
| Kinetic Energy | 1576.12511575 | Eh |
| Virial Ratio | 2.05076218 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.70805 | -34.13806 | 2.56999 |
| y | -7.57374 | 8.19029 | 0.61655 |
| z | 17.94580 | -18.03973 | -0.09393 |
| μ [Debye] | 6.72200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.13265719 | Eh |
| Dispersion correction | -0.0777878 | Eh |
| Final Single Point Energy | -1656.21151933 | Eh |
| Nuclear Repulsion | 2758.5233433 | Eh |
| Zero point vibrational energy | 0.43714848 | Eh |
| Total enthalpy | -1655.74381904 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04773234 | Eh |
| Rotational entropy | 0.01671036 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08568811 | Eh |
| Final Gibbs free energy | -1655.82950715 | Eh |
Report data
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