GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/GSM_EV_ES/reaction_9 reaction-9-gsm-reoptTS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472899 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | O49 | 2.233363 |
| Mo1 | H6 | 1.798558 |
| Mo1 | P4 | 2.498490 |
| Mo1 | Si2 | 2.488510 |
| Mo1 | P3 | 2.518642 |
| Mo1 | N5 | 1.772174 |
| Si2 | C31 | 1.909705 |
| Si2 | H36 | 1.520033 |
| Si2 | H35 | 1.517153 |
| P3 | C15 | 1.835967 |
| P3 | C7 | 1.842632 |
| P3 | C11 | 1.833077 |
| P4 | C19 | 1.832023 |
| P4 | C23 | 1.831242 |
| P4 | C27 | 1.827901 |
| N5 | C37 | 1.368100 |
| C7 | H8 | 1.101356 |
| C7 | H10 | 1.098470 |
| C7 | H9 | 1.100002 |
| C11 | H14 | 1.099648 |
| C11 | H13 | 1.097418 |
| C11 | H12 | 1.100627 |
| C15 | H17 | 1.099061 |
| C15 | H16 | 1.100944 |
| C15 | H18 | 1.097986 |
| C19 | H21 | 1.099598 |
| C19 | H20 | 1.101238 |
| C19 | H22 | 1.099410 |
| C23 | H26 | 1.098850 |
| C23 | H24 | 1.100729 |
| C23 | H25 | 1.098773 |
| C27 | H30 | 1.099343 |
| C27 | H29 | 1.099838 |
| C27 | H28 | 1.100754 |
| C31 | H33 | 1.101587 |
| C31 | H34 | 1.101442 |
| C31 | H32 | 1.101308 |
| C37 | C39 | 1.409351 |
| C37 | C40 | 1.410097 |
| C38 | C39 | 1.390753 |
| C38 | C42 | 1.396024 |
| C38 | H43 | 1.093109 |
| C39 | H44 | 1.092329 |
| C40 | H45 | 1.092145 |
| C40 | C41 | 1.389731 |
| C41 | H46 | 1.093073 |
| C41 | C42 | 1.396887 |
| C42 | H47 | 1.092258 |
| C48 | O49 | 1.275646 |
| C48 | C54 | 1.506911 |
| C48 | C50 | 1.503288 |
| C50 | H53 | 1.096057 |
| C50 | H52 | 1.097742 |
| C50 | H51 | 1.106419 |
| C54 | H56 | 1.098248 |
| C54 | H57 | 1.106614 |
| C54 | H55 | 1.096102 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.06801034 | Eh |
| Nuclear Repulsion | 2725.94155075 | Eh |
| Electronic Energy | -4525.00956109 | Eh |
| One Electron Energy | -7919.44812270 | Eh |
| Two Electron Energy | 3394.43856161 | Eh |
| Potential Energy | -3541.80141393 | Eh |
| Kinetic Energy | 1742.73340359 | Eh |
| Virial Ratio | 2.03232543 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.87479 | 22.44115 | 0.56635 |
| y | 3.64636 | -3.26254 | 0.38382 |
| z | 15.88169 | -16.78035 | -0.89866 |
| μ [Debye] | 2.87084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.06801034 | Eh |
| Dispersion correction | -0.08546491 | Eh |
| Final Single Point Energy | -1799.1563334 | Eh |
| Nuclear Repulsion | 2725.94155075 | Eh |
| Zero point vibrational energy | 0.47576732 | Eh |
| Total enthalpy | -1798.64744377 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05216563 | Eh |
| Rotational entropy | 0.01676562 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08991187 | Eh |
| Final Gibbs free energy | -1798.73577817 | Eh |
Report data
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