GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-9-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492534 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | Si2 | 2.544715 |
| Mo1 | O49 | 1.976449 |
| Mo1 | P4 | 2.516525 |
| Mo1 | C48 | 2.234952 |
| Mo1 | H6 | 1.687570 |
| Mo1 | P3 | 2.533407 |
| Mo1 | N5 | 1.802405 |
| Si2 | H36 | 1.515532 |
| Si2 | C31 | 1.895321 |
| Si2 | H35 | 1.503845 |
| P3 | C15 | 1.831047 |
| P3 | C7 | 1.836847 |
| P3 | C11 | 1.832415 |
| P4 | C19 | 1.828056 |
| P4 | C23 | 1.824896 |
| P4 | C27 | 1.823744 |
| N5 | C37 | 1.354374 |
| C7 | H8 | 1.101069 |
| C7 | H10 | 1.098759 |
| C7 | H9 | 1.099811 |
| C11 | H14 | 1.099568 |
| C11 | H13 | 1.095029 |
| C11 | H12 | 1.100468 |
| C15 | H17 | 1.099060 |
| C15 | H16 | 1.100399 |
| C15 | H18 | 1.097513 |
| C19 | H20 | 1.100889 |
| C19 | H21 | 1.099859 |
| C19 | H22 | 1.099237 |
| C23 | H26 | 1.099046 |
| C23 | H24 | 1.100444 |
| C23 | H25 | 1.098994 |
| C27 | H30 | 1.099526 |
| C27 | H29 | 1.099598 |
| C27 | H28 | 1.100346 |
| C31 | H33 | 1.100434 |
| C31 | H32 | 1.101758 |
| C31 | H34 | 1.101183 |
| C37 | C40 | 1.414663 |
| C37 | C39 | 1.414473 |
| C38 | C39 | 1.390032 |
| C38 | H43 | 1.093316 |
| C38 | C42 | 1.396298 |
| C39 | H44 | 1.092801 |
| C40 | H45 | 1.092087 |
| C40 | C41 | 1.388878 |
| C41 | H46 | 1.093348 |
| C41 | C42 | 1.397396 |
| C42 | H47 | 1.091993 |
| C48 | C54 | 1.516532 |
| C48 | C50 | 1.512038 |
| C48 | O49 | 1.368330 |
| C50 | H52 | 1.100070 |
| C50 | H51 | 1.107162 |
| C50 | H53 | 1.098473 |
| C54 | H56 | 1.100613 |
| C54 | H57 | 1.108871 |
| C54 | H55 | 1.099377 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07146904 | Eh |
| Nuclear Repulsion | 2746.87617589 | Eh |
| Electronic Energy | -4545.94764493 | Eh |
| One Electron Energy | -7960.96775564 | Eh |
| Two Electron Energy | 3415.02011071 | Eh |
| Potential Energy | -3541.83953102 | Eh |
| Kinetic Energy | 1742.76806198 | Eh |
| Virial Ratio | 2.03230688 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.54863 | 28.12360 | -0.42502 |
| y | 0.69575 | -0.38208 | 0.31366 |
| z | 13.63973 | -13.98849 | -0.34876 |
| μ [Debye] | 1.60891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07146904 | Eh |
| Dispersion correction | -0.08299806 | Eh |
| Final Single Point Energy | -1799.16764875 | Eh |
| Nuclear Repulsion | 2746.87617589 | Eh |
| Zero point vibrational energy | 0.47361985 | Eh |
| Total enthalpy | -1798.64810218 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05033796 | Eh |
| Rotational entropy | 0.01675116 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08806973 | Eh |
| Final Gibbs free energy | -1798.73617191 | Eh |
Report data
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