GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-22-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472419 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.393060 |
| C1 | C6 | 1.390140 |
| C1 | H16 | 1.092790 |
| C2 | H14 | 1.094566 |
| C2 | C3 | 1.399182 |
| C3 | C7 | 1.507750 |
| C3 | C4 | 1.414580 |
| C4 | C5 | 1.417220 |
| C4 | Pt10 | 2.146300 |
| C5 | C6 | 1.399037 |
| C5 | C12 | 1.511364 |
| C6 | H15 | 1.094294 |
| C7 | H19 | 1.099788 |
| C7 | H20 | 1.101176 |
| C7 | C8 | 1.529733 |
| C8 | H21 | 1.115855 |
| C8 | H24 | 1.104455 |
| C8 | N9 | 1.447067 |
| N9 | C25 | 1.440138 |
| N9 | C26 | 1.440315 |
| Pt10 | P13 | 2.165328 |
| Pt10 | H43 | 1.636586 |
| C11 | H30 | 1.110167 |
| C11 | H29 | 1.093898 |
| C11 | H28 | 1.097597 |
| C11 | H27 | 1.124453 |
| C12 | H17 | 1.104251 |
| C12 | H18 | 1.102522 |
| C12 | P13 | 1.832562 |
| P13 | C23 | 1.818929 |
| P13 | C22 | 1.816457 |
| C22 | H41 | 1.098506 |
| C22 | H40 | 1.100881 |
| C22 | H42 | 1.098645 |
| C23 | H37 | 1.100729 |
| C23 | H38 | 1.098795 |
| C23 | H39 | 1.098959 |
| C25 | H33 | 1.114604 |
| C25 | H32 | 1.099626 |
| C25 | H31 | 1.101013 |
| C26 | H35 | 1.114224 |
| C26 | H36 | 1.101381 |
| C26 | H34 | 1.101145 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.21231101 | Eh |
| Nuclear Repulsion | 1627.10804876 | Eh |
| Electronic Energy | -2690.32035977 | Eh |
| One Electron Energy | -4730.90904664 | Eh |
| Two Electron Energy | 2040.58868687 | Eh |
| Potential Energy | -2039.59121179 | Eh |
| Kinetic Energy | 976.37890078 | Eh |
| Virial Ratio | 2.08893413 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.33664 | -63.12483 | -0.78819 |
| y | 126.42310 | -126.72384 | -0.30074 |
| z | 68.88063 | -68.18253 | 0.69810 |
| μ [Debye] | 2.78328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.21231101 | Eh |
| Dispersion correction | -0.05482488 | Eh |
| Final Single Point Energy | -1063.27097922 | Eh |
| Nuclear Repulsion | 1627.10804876 | Eh |
| Zero point vibrational energy | 0.36989216 | Eh |
| Total enthalpy | -1062.87801382 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03403661 | Eh |
| Rotational entropy | 0.01613977 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.07112795 | Eh |
| Final Gibbs free energy | -1062.94914177 | Eh |
Report data
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