GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-5-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501322 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C23 | 1.742579 |
| Fe1 | P2 | 2.237701 |
| Fe1 | N4 | 1.960479 |
| Fe1 | P3 | 2.233340 |
| Fe1 | N5 | 1.941955 |
| Fe1 | O25 | 2.045430 |
| P2 | H21 | 1.417837 |
| P2 | H22 | 1.424720 |
| P2 | C17 | 1.824301 |
| P3 | C36 | 1.770010 |
| P3 | H20 | 1.426521 |
| P3 | H19 | 1.424561 |
| N4 | C9 | 1.440737 |
| N4 | C14 | 1.286266 |
| N5 | C15 | 1.328994 |
| N5 | C11 | 1.437817 |
| H6 | C9 | 1.104229 |
| H7 | C11 | 1.106642 |
| H8 | C9 | 1.103792 |
| C9 | C11 | 1.530001 |
| H10 | C11 | 1.110506 |
| H12 | C14 | 1.102485 |
| H13 | C15 | 1.102502 |
| C14 | C17 | 1.450078 |
| C15 | C36 | 1.382107 |
| H16 | C17 | 1.094454 |
| C17 | H18 | 1.326093 |
| H18 | O25 | 1.323490 |
| C23 | O24 | 1.147889 |
| O25 | C26 | 1.400373 |
| C26 | H29 | 1.106191 |
| C26 | C28 | 1.522058 |
| C26 | C27 | 1.524435 |
| C27 | H32 | 1.100905 |
| C27 | H31 | 1.102668 |
| C27 | H30 | 1.101279 |
| C28 | H34 | 1.101665 |
| C28 | H35 | 1.101963 |
| C28 | H33 | 1.099428 |
| C36 | H37 | 1.089495 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39217520 | Eh |
| Nuclear Repulsion | 2218.88457618 | Eh |
| Electronic Energy | -4816.27675138 | Eh |
| One Electron Energy | -7998.14815354 | Eh |
| Two Electron Energy | 3181.87140216 | Eh |
| Potential Energy | -5184.00858056 | Eh |
| Kinetic Energy | 2586.61640536 | Eh |
| Virial Ratio | 2.00416597 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.65516 | -24.39341 | 0.26174 |
| y | 0.10277 | -1.18459 | -1.08181 |
| z | 6.61169 | -6.39482 | 0.21686 |
| μ [Debye] | 2.88229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.3921752 | Eh |
| Dispersion correction | -0.05214448 | Eh |
| Final Single Point Energy | -2597.44537045 | Eh |
| Nuclear Repulsion | 2218.88457618 | Eh |
| Zero point vibrational energy | 0.2902416 | Eh |
| Total enthalpy | -2597.13388629 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.028027 | Eh |
| Rotational entropy | 0.01566739 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06420445 | Eh |
| Final Gibbs free energy | -2597.19809074 | Eh |
Report data
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