GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-4-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472508 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827276 |
| P1 | Mn13 | 2.221385 |
| P1 | C27 | 1.831808 |
| P1 | C5 | 1.843986 |
| N2 | C4 | 1.436055 |
| N2 | Mn13 | 2.105305 |
| N2 | C3 | 1.436061 |
| C3 | H20 | 1.121359 |
| C3 | C8 | 1.525306 |
| C3 | H21 | 1.108290 |
| C4 | H24 | 1.108285 |
| C4 | C5 | 1.525326 |
| C4 | H23 | 1.121362 |
| C5 | H7 | 1.102392 |
| C5 | H6 | 1.102199 |
| C8 | H9 | 1.102389 |
| C8 | H22 | 1.102211 |
| C8 | P10 | 1.843933 |
| P10 | C18 | 1.827301 |
| P10 | C25 | 1.831883 |
| P10 | Mn13 | 2.221585 |
| C11 | O12 | 1.157467 |
| C11 | Mn13 | 1.765579 |
| Mn13 | H29 | 1.654789 |
| Mn13 | C14 | 1.767542 |
| Mn13 | H30 | 1.720305 |
| C14 | O15 | 1.157469 |
| C16 | H34 | 1.100105 |
| C16 | H33 | 1.099404 |
| C16 | H17 | 1.100533 |
| C18 | H37 | 1.100101 |
| C18 | H38 | 1.100547 |
| C18 | H19 | 1.099414 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099312 |
| C25 | H36 | 1.100056 |
| C27 | H28 | 1.099313 |
| C27 | H31 | 1.100949 |
| C27 | H32 | 1.100065 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.28777497 | Eh |
| Nuclear Repulsion | 2009.55431284 | Eh |
| Electronic Energy | -4440.84208781 | Eh |
| One Electron Energy | -7347.00931364 | Eh |
| Two Electron Energy | 2906.16722583 | Eh |
| Potential Energy | -4852.40837883 | Eh |
| Kinetic Energy | 2421.12060386 | Eh |
| Virial Ratio | 2.00419937 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.02026 | 0.01990 | -0.00035 |
| y | -14.54274 | 13.60125 | -0.94149 |
| z | -3.86064 | 3.66661 | -0.19403 |
| μ [Debye] | 2.44338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.28777497 | Eh |
| Dispersion correction | -0.05151626 | Eh |
| Final Single Point Energy | -2431.33709706 | Eh |
| Nuclear Repulsion | 2009.55431284 | Eh |
| Zero point vibrational energy | 0.30640692 | Eh |
| Total enthalpy | -2431.01105138 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.031808 | Eh |
| Rotational entropy | 0.01568969 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06794911 | Eh |
| Final Gibbs free energy | -2431.07900049 | Eh |
Report data
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