GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-6-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472801 |
| 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 | N4 | 1.925682 |
| Fe1 | C23 | 1.725567 |
| Fe1 | P3 | 2.237725 |
| Fe1 | P2 | 2.211505 |
| Fe1 | N5 | 1.941120 |
| Fe1 | O25 | 2.111003 |
| P2 | H22 | 1.425383 |
| P2 | C17 | 1.866145 |
| P2 | H21 | 1.416322 |
| P3 | H19 | 1.426396 |
| P3 | H20 | 1.426234 |
| P3 | C36 | 1.766236 |
| N4 | C9 | 1.442214 |
| N4 | C14 | 1.344460 |
| N5 | C11 | 1.440739 |
| N5 | C15 | 1.327532 |
| H6 | C9 | 1.105357 |
| H7 | C11 | 1.107327 |
| H8 | C9 | 1.106612 |
| C9 | C11 | 1.534937 |
| H10 | C11 | 1.109975 |
| H12 | C14 | 1.104982 |
| H13 | C15 | 1.102577 |
| C14 | C17 | 1.524913 |
| C14 | H29 | 1.296435 |
| C15 | C36 | 1.382218 |
| H16 | C17 | 1.100909 |
| C17 | H18 | 1.099313 |
| C23 | O24 | 1.149236 |
| O25 | C26 | 1.278862 |
| C26 | C28 | 1.510522 |
| C26 | C27 | 1.516618 |
| C26 | H29 | 1.439642 |
| C27 | H31 | 1.103837 |
| C27 | H32 | 1.099587 |
| C27 | H30 | 1.098535 |
| C28 | H33 | 1.095655 |
| C28 | H34 | 1.099355 |
| C28 | H35 | 1.103001 |
| C36 | H37 | 1.089277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.25284859 | Eh |
| Nuclear Repulsion | 2186.06831357 | Eh |
| Electronic Energy | -4783.32116216 | Eh |
| One Electron Energy | -7931.81314720 | Eh |
| Two Electron Energy | 3148.49198504 | Eh |
| Potential Energy | -5183.60518629 | Eh |
| Kinetic Energy | 2586.35233770 | Eh |
| Virial Ratio | 2.00421463 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.70247 | 19.96855 | -1.73392 |
| y | -12.28806 | 12.68413 | 0.39608 |
| z | 1.91201 | -1.87091 | 0.04110 |
| μ [Debye] | 4.52201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.25284859 | Eh |
| Dispersion correction | -0.05180371 | Eh |
| Final Single Point Energy | -2597.42722385 | Eh |
| Nuclear Repulsion | 2186.06831357 | Eh |
| Zero point vibrational energy | 0.28244695 | Eh |
| Total enthalpy | -2597.00184601 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02737277 | Eh |
| Rotational entropy | 0.01572942 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06361225 | Eh |
| Final Gibbs free energy | -2597.06545826 | Eh |
Report data
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