GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-5-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472620 |
| 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 | 1.742578 |
| Fe1 | P2 | 2.237691 |
| Fe1 | N4 | 1.960442 |
| Fe1 | P3 | 2.233351 |
| Fe1 | N5 | 1.941966 |
| Fe1 | O25 | 2.045474 |
| P2 | H21 | 1.417838 |
| P2 | H22 | 1.424720 |
| P2 | C17 | 1.824325 |
| P3 | C36 | 1.770002 |
| P3 | H20 | 1.426521 |
| P3 | H19 | 1.424555 |
| N4 | C9 | 1.440738 |
| N4 | C14 | 1.286247 |
| N5 | C15 | 1.328991 |
| N5 | C11 | 1.437822 |
| H6 | C9 | 1.104229 |
| H7 | C11 | 1.106642 |
| H8 | C9 | 1.103791 |
| C9 | C11 | 1.530007 |
| H10 | C11 | 1.110507 |
| H12 | C14 | 1.102486 |
| H13 | C15 | 1.102501 |
| C14 | C17 | 1.450074 |
| C15 | C36 | 1.382098 |
| H16 | C17 | 1.094455 |
| C17 | H18 | 1.326041 |
| H18 | O25 | 1.323440 |
| C23 | O24 | 1.147888 |
| O25 | C26 | 1.400378 |
| C26 | H29 | 1.106187 |
| C26 | C28 | 1.522056 |
| C26 | C27 | 1.524437 |
| C27 | H32 | 1.100905 |
| C27 | H31 | 1.102668 |
| C27 | H30 | 1.101278 |
| C28 | H34 | 1.101666 |
| C28 | H35 | 1.101964 |
| C28 | H33 | 1.099428 |
| C36 | H37 | 1.089494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39228391 | Eh |
| Nuclear Repulsion | 2218.88960047 | Eh |
| Electronic Energy | -4816.28188438 | Eh |
| One Electron Energy | -7998.13862697 | Eh |
| Two Electron Energy | 3181.85674260 | Eh |
| Potential Energy | -5184.02009846 | Eh |
| Kinetic Energy | 2586.62781456 | Eh |
| Virial Ratio | 2.00416158 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.65683 | -24.39478 | 0.26205 |
| y | 0.10046 | -1.18220 | -1.08173 |
| z | 6.61086 | -6.39416 | 0.21670 |
| μ [Debye] | 2.88219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.39228391 | Eh |
| Dispersion correction | -0.0521449 | Eh |
| Final Single Point Energy | -2597.44537036 | Eh |
| Nuclear Repulsion | 2218.88960047 | Eh |
| Zero point vibrational energy | 0.29016293 | Eh |
| Total enthalpy | -2597.13403289 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02819387 | Eh |
| Rotational entropy | 0.0156675 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06437143 | Eh |
| Final Gibbs free energy | -2597.19840433 | Eh |
Report data
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