GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-18-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472330 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.501588 |
| C1 | C2 | 1.385895 |
| C1 | N6 | 1.353825 |
| C2 | C3 | 1.404792 |
| C2 | H8 | 1.090199 |
| C3 | C4 | 1.374703 |
| C3 | H7 | 1.093147 |
| C4 | C5 | 1.423245 |
| C4 | H9 | 1.091419 |
| C5 | C10 | 1.421495 |
| C5 | N6 | 1.375061 |
| N6 | Re26 | 2.225033 |
| C10 | P15 | 1.796194 |
| C10 | H11 | 1.096207 |
| C12 | P16 | 1.854291 |
| C12 | H14 | 1.100722 |
| C12 | H13 | 1.104621 |
| P15 | C20 | 1.829119 |
| P15 | C21 | 1.831530 |
| P15 | Re26 | 2.402321 |
| P16 | C22 | 1.828981 |
| P16 | C23 | 1.824776 |
| P16 | Re26 | 2.361680 |
| C17 | O18 | 1.160446 |
| C17 | Re26 | 1.913600 |
| C19 | N27 | 1.183545 |
| C19 | C28 | 1.462280 |
| C20 | H38 | 1.098276 |
| C20 | H39 | 1.101157 |
| C20 | H40 | 1.099668 |
| C21 | H41 | 1.100345 |
| C21 | H43 | 1.098848 |
| C21 | H42 | 1.100525 |
| C22 | H30 | 1.100691 |
| C22 | H29 | 1.099614 |
| C22 | H31 | 1.099446 |
| C23 | H33 | 1.099426 |
| C23 | H32 | 1.099612 |
| C23 | H34 | 1.100772 |
| C24 | O25 | 1.164181 |
| C24 | Re26 | 1.896168 |
| Re26 | N27 | 2.203155 |
| C28 | H37 | 1.099508 |
| C28 | H36 | 1.101417 |
| C28 | H35 | 1.098865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.25509439 | Eh |
| Nuclear Repulsion | 2435.35403557 | Eh |
| Electronic Energy | -4038.60912996 | Eh |
| One Electron Energy | -7071.43208760 | Eh |
| Two Electron Energy | 3032.82295765 | Eh |
| Potential Energy | -3144.12304843 | Eh |
| Kinetic Energy | 1540.86795404 | Eh |
| Virial Ratio | 2.04048831 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.76575 | 22.64500 | -0.12075 |
| y | 83.06176 | -80.99919 | 2.06257 |
| z | 81.59336 | -80.62171 | 0.97165 |
| μ [Debye] | 5.80336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.25509439 | Eh |
| Dispersion correction | -0.0684528 | Eh |
| Final Single Point Energy | -1603.35807375 | Eh |
| Nuclear Repulsion | 2435.35403557 | Eh |
| Zero point vibrational energy | 0.33360894 | Eh |
| Total enthalpy | -1602.96622009 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03971208 | Eh |
| Rotational entropy | 0.01640267 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07729205 | Eh |
| Final Gibbs free energy | -1603.04113798 | Eh |
Report data
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