GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-5-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472752 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C23 | 1.742566 |
| Fe1 | P2 | 2.237699 |
| Fe1 | N4 | 1.960495 |
| Fe1 | P3 | 2.233305 |
| Fe1 | N5 | 1.941955 |
| Fe1 | O25 | 2.045399 |
| P2 | H21 | 1.417842 |
| P2 | H22 | 1.424721 |
| P2 | C17 | 1.824302 |
| P3 | C36 | 1.770018 |
| P3 | H20 | 1.426520 |
| P3 | H19 | 1.424561 |
| N4 | C9 | 1.440736 |
| N4 | C14 | 1.286271 |
| N5 | C15 | 1.328999 |
| N5 | C11 | 1.437824 |
| H6 | C9 | 1.104230 |
| H7 | C11 | 1.106642 |
| H8 | C9 | 1.103793 |
| C9 | C11 | 1.530010 |
| H10 | C11 | 1.110498 |
| H12 | C14 | 1.102485 |
| H13 | C15 | 1.102501 |
| C14 | C17 | 1.450085 |
| C15 | C36 | 1.382099 |
| H16 | C17 | 1.094454 |
| C17 | H18 | 1.326142 |
| H18 | O25 | 1.323525 |
| C23 | O24 | 1.147885 |
| O25 | C26 | 1.400362 |
| C26 | H29 | 1.106185 |
| C26 | C28 | 1.522059 |
| C26 | C27 | 1.524439 |
| C27 | H32 | 1.100906 |
| C27 | H31 | 1.102669 |
| C27 | H30 | 1.101275 |
| C28 | H34 | 1.101666 |
| C28 | H35 | 1.101964 |
| C28 | H33 | 1.099430 |
| C36 | H37 | 1.089494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.38208968 | Eh |
| Nuclear Repulsion | 2214.41323530 | Eh |
| Electronic Energy | -4811.79532498 | Eh |
| One Electron Energy | -7989.23231973 | Eh |
| Two Electron Energy | 3177.43699475 | Eh |
| Potential Energy | -5183.86602691 | Eh |
| Kinetic Energy | 2586.48393724 | Eh |
| Virial Ratio | 2.00421350 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.65563 | -24.39590 | 0.25972 |
| y | 0.05436 | -1.13692 | -1.08256 |
| z | 6.61081 | -6.39455 | 0.21625 |
| μ [Debye] | 2.88263 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.38208968 | Eh |
| Dispersion correction | -0.05214499 | Eh |
| Final Single Point Energy | -2597.44537038 | Eh |
| Nuclear Repulsion | 2214.4132353 | Eh |
| Zero point vibrational energy | 0.28953658 | Eh |
| Total enthalpy | -2597.12531583 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02614257 | Eh |
| Rotational entropy | 0.01567325 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06232588 | Eh |
| Final Gibbs free energy | -2597.18764171 | Eh |
Report data
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