GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-4-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492511 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C10H22MnNO2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.827274 |
| P1 | Mn13 | 2.221378 |
| P1 | C27 | 1.831813 |
| P1 | C5 | 1.843999 |
| N2 | C4 | 1.436067 |
| N2 | Mn13 | 2.105322 |
| N2 | C3 | 1.436073 |
| C3 | H20 | 1.121354 |
| C3 | C8 | 1.525306 |
| C3 | H21 | 1.108288 |
| C4 | H24 | 1.108285 |
| C4 | C5 | 1.525337 |
| C4 | H23 | 1.121360 |
| C5 | H7 | 1.102393 |
| C5 | H6 | 1.102198 |
| C8 | H9 | 1.102388 |
| C8 | H22 | 1.102212 |
| C8 | P10 | 1.843939 |
| P10 | C18 | 1.827303 |
| P10 | C25 | 1.831878 |
| P10 | Mn13 | 2.221596 |
| C11 | O12 | 1.157466 |
| C11 | Mn13 | 1.765576 |
| Mn13 | H29 | 1.654750 |
| Mn13 | C14 | 1.767551 |
| Mn13 | H30 | 1.720237 |
| C14 | O15 | 1.157468 |
| C16 | H34 | 1.100105 |
| C16 | H33 | 1.099402 |
| C16 | H17 | 1.100532 |
| C18 | H37 | 1.100102 |
| C18 | H38 | 1.100546 |
| C18 | H19 | 1.099413 |
| C25 | H26 | 1.100961 |
| C25 | H35 | 1.099311 |
| C25 | H36 | 1.100059 |
| C27 | H28 | 1.099314 |
| C27 | H31 | 1.100948 |
| C27 | H32 | 1.100063 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2431.27819122 | Eh |
| Nuclear Repulsion | 2008.55304815 | Eh |
| Electronic Energy | -4439.83123937 | Eh |
| One Electron Energy | -7345.09348945 | Eh |
| Two Electron Energy | 2905.26225008 | Eh |
| Potential Energy | -4852.35977498 | Eh |
| Kinetic Energy | 2421.08158376 | Eh |
| Virial Ratio | 2.00421159 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.05025 | -0.04600 | 0.00425 |
| y | -14.54036 | 13.59875 | -0.94161 |
| z | -3.87587 | 3.68085 | -0.19501 |
| μ [Debye] | 2.44420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2431.27819122 | Eh |
| Dispersion correction | -0.05151657 | Eh |
| Final Single Point Energy | -2431.3370966 | Eh |
| Nuclear Repulsion | 2008.55304815 | Eh |
| Zero point vibrational energy | 0.30627001 | Eh |
| Total enthalpy | -2431.00259349 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02912837 | Eh |
| Rotational entropy | 0.01568875 | Eh |
| Translational entropy | 0.02045142 | Eh |
| Final entropy | 0.06526853 | Eh |
| Final Gibbs free energy | -2431.06786202 | Eh |
Report data
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