GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-18-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472813 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H21N2O2P2Re |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C12 | 1.512820 |
| C1 | C2 | 1.383439 |
| C1 | N6 | 1.354086 |
| C2 | C3 | 1.410499 |
| C2 | H8 | 1.090863 |
| C3 | C4 | 1.366258 |
| C3 | H7 | 1.093412 |
| C4 | C5 | 1.436238 |
| C4 | H9 | 1.091342 |
| C5 | C10 | 1.393106 |
| C5 | N6 | 1.392875 |
| N6 | Re26 | 2.222668 |
| C10 | H11 | 1.093522 |
| C10 | P15 | 1.753604 |
| C12 | H13 | 1.101708 |
| C12 | H14 | 1.101306 |
| C12 | P16 | 1.851907 |
| P15 | C21 | 1.834647 |
| P15 | C20 | 1.838962 |
| P15 | Re26 | 2.408833 |
| P16 | C23 | 1.828203 |
| P16 | Re26 | 2.363914 |
| P16 | C22 | 1.833839 |
| C17 | O18 | 1.161417 |
| C17 | Re26 | 1.916356 |
| C19 | N27 | 1.156553 |
| C19 | C28 | 1.447144 |
| C20 | H39 | 1.100552 |
| C20 | H40 | 1.099414 |
| C20 | H38 | 1.097987 |
| C21 | H42 | 1.101225 |
| C21 | H43 | 1.098513 |
| C21 | H41 | 1.100287 |
| C22 | H30 | 1.101121 |
| C22 | H29 | 1.099755 |
| C22 | H31 | 1.099336 |
| C23 | H33 | 1.099034 |
| C23 | H34 | 1.100836 |
| C23 | H32 | 1.099739 |
| C24 | O25 | 1.159076 |
| C24 | Re26 | 1.912835 |
| Re26 | N27 | 2.119332 |
| C28 | H36 | 1.100088 |
| C28 | H35 | 1.099110 |
| C28 | H37 | 1.100601 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1603.27763769 | Eh |
| Nuclear Repulsion | 2470.77369588 | Eh |
| Electronic Energy | -4074.05133356 | Eh |
| One Electron Energy | -7142.23052852 | Eh |
| Two Electron Energy | 3068.17919496 | Eh |
| Potential Energy | -3144.77465707 | Eh |
| Kinetic Energy | 1541.49701939 | Eh |
| Virial Ratio | 2.04007832 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.87152 | 11.16605 | 0.29454 |
| y | 72.47294 | -69.20964 | 3.26330 |
| z | 72.59583 | -72.82089 | -0.22507 |
| μ [Debye] | 8.34799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1603.27763769 | Eh |
| Dispersion correction | -0.06486868 | Eh |
| Final Single Point Energy | -1603.36508315 | Eh |
| Nuclear Repulsion | 2470.77369588 | Eh |
| Zero point vibrational energy | 0.33318 | Eh |
| Total enthalpy | -1602.986257 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03893142 | Eh |
| Rotational entropy | 0.01640709 | Eh |
| Translational entropy | 0.0211773 | Eh |
| Final entropy | 0.07651581 | Eh |
| Final Gibbs free energy | -1603.06277281 | Eh |
Report data
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