GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-9-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492577 |
| 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 | P4 | 2.496310 |
| Mo1 | O49 | 2.033911 |
| Mo1 | Si2 | 2.511915 |
| Mo1 | H6 | 1.733863 |
| Mo1 | C48 | 2.319389 |
| Mo1 | N5 | 1.783218 |
| Si2 | H36 | 1.517377 |
| Si2 | C31 | 1.907725 |
| Si2 | H35 | 1.513707 |
| P3 | C15 | 1.833134 |
| P3 | C7 | 1.841140 |
| P3 | C11 | 1.836659 |
| P4 | C19 | 1.829013 |
| P4 | C23 | 1.829566 |
| P4 | C27 | 1.823646 |
| N5 | C37 | 1.357671 |
| C7 | H8 | 1.101307 |
| C7 | H10 | 1.098044 |
| C7 | H9 | 1.099649 |
| C11 | H13 | 1.097691 |
| C11 | H14 | 1.100102 |
| C11 | H12 | 1.100610 |
| C15 | H17 | 1.098854 |
| C15 | H16 | 1.100776 |
| C15 | H18 | 1.097530 |
| C19 | H20 | 1.100853 |
| C19 | H21 | 1.099020 |
| C19 | H22 | 1.099639 |
| C23 | H24 | 1.100779 |
| C23 | H25 | 1.099494 |
| C23 | H26 | 1.099674 |
| C27 | H28 | 1.100444 |
| C27 | H30 | 1.099010 |
| C27 | H29 | 1.099516 |
| C31 | H34 | 1.101253 |
| C31 | H33 | 1.101130 |
| C31 | H32 | 1.100958 |
| C37 | C39 | 1.412232 |
| C37 | C40 | 1.413076 |
| C38 | H43 | 1.093258 |
| C38 | C39 | 1.390527 |
| C38 | C42 | 1.396021 |
| C39 | H44 | 1.092349 |
| C40 | H45 | 1.092261 |
| C40 | C41 | 1.389295 |
| C41 | H46 | 1.093210 |
| C41 | C42 | 1.397027 |
| C42 | H47 | 1.092040 |
| C48 | C54 | 1.514600 |
| C48 | C50 | 1.511726 |
| C48 | O49 | 1.323928 |
| C50 | H52 | 1.098513 |
| C50 | H53 | 1.097090 |
| C50 | H51 | 1.105590 |
| C54 | H55 | 1.097231 |
| C54 | H56 | 1.100143 |
| C54 | H57 | 1.104871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.06981140 | Eh |
| Nuclear Repulsion | 2748.21639708 | Eh |
| Electronic Energy | -4547.28620848 | Eh |
| One Electron Energy | -7963.77984050 | Eh |
| Two Electron Energy | 3416.49363202 | Eh |
| Potential Energy | -3541.89787074 | Eh |
| Kinetic Energy | 1742.82805934 | Eh |
| Virial Ratio | 2.03227040 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.44523 | 26.72559 | 0.28036 |
| y | 8.17622 | -7.80833 | 0.36789 |
| z | 14.88259 | -15.40799 | -0.52540 |
| μ [Debye] | 1.77925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.0698114 | Eh |
| Dispersion correction | -0.08345735 | Eh |
| Final Single Point Energy | -1799.16128374 | Eh |
| Nuclear Repulsion | 2748.21639708 | Eh |
| Zero point vibrational energy | 0.47303059 | Eh |
| Total enthalpy | -1798.64661146 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05175863 | Eh |
| Rotational entropy | 0.01674531 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08948455 | Eh |
| Final Gibbs free energy | -1798.736096 | Eh |
Report data
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