GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-9-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472320 |
| 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 | P4 | 2.496343 |
| Mo1 | O49 | 2.034303 |
| Mo1 | Si2 | 2.511863 |
| Mo1 | H6 | 1.733899 |
| Mo1 | C48 | 2.319444 |
| Mo1 | N5 | 1.783243 |
| Si2 | H36 | 1.517365 |
| Si2 | C31 | 1.907735 |
| Si2 | H35 | 1.513709 |
| P3 | C15 | 1.833103 |
| P3 | C7 | 1.841126 |
| P3 | C11 | 1.836690 |
| P4 | C19 | 1.828989 |
| P4 | C23 | 1.829545 |
| P4 | C27 | 1.823648 |
| N5 | C37 | 1.357695 |
| C7 | H8 | 1.101312 |
| C7 | H10 | 1.098054 |
| C7 | H9 | 1.099645 |
| C11 | H13 | 1.097684 |
| C11 | H14 | 1.100103 |
| C11 | H12 | 1.100610 |
| C15 | H17 | 1.098850 |
| C15 | H16 | 1.100778 |
| C15 | H18 | 1.097522 |
| C19 | H20 | 1.100856 |
| C19 | H21 | 1.099019 |
| C19 | H22 | 1.099642 |
| C23 | H24 | 1.100775 |
| C23 | H25 | 1.099492 |
| C23 | H26 | 1.099675 |
| C27 | H28 | 1.100444 |
| C27 | H30 | 1.099011 |
| C27 | H29 | 1.099515 |
| C31 | H34 | 1.101255 |
| C31 | H33 | 1.101123 |
| C31 | H32 | 1.100965 |
| C37 | C39 | 1.412205 |
| C37 | C40 | 1.413087 |
| C38 | H43 | 1.093256 |
| C38 | C39 | 1.390543 |
| C38 | C42 | 1.396017 |
| C39 | H44 | 1.092349 |
| C40 | H45 | 1.092269 |
| C40 | C41 | 1.389290 |
| C41 | H46 | 1.093211 |
| C41 | C42 | 1.397033 |
| C42 | H47 | 1.092040 |
| C48 | C54 | 1.514634 |
| C48 | C50 | 1.511779 |
| C48 | O49 | 1.323910 |
| C50 | H52 | 1.098503 |
| C50 | H53 | 1.097100 |
| C50 | H51 | 1.105586 |
| C54 | H55 | 1.097235 |
| C54 | H56 | 1.100147 |
| C54 | H57 | 1.104856 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07606038 | Eh |
| Nuclear Repulsion | 2733.21338567 | Eh |
| Electronic Energy | -4532.28944605 | Eh |
| One Electron Energy | -7933.89056950 | Eh |
| Two Electron Energy | 3401.60112345 | Eh |
| Potential Energy | -3541.34321809 | Eh |
| Kinetic Energy | 1742.26715771 | Eh |
| Virial Ratio | 2.03260631 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.22049 | 26.49033 | 0.26984 |
| y | 8.14278 | -7.77262 | 0.37016 |
| z | 15.47591 | -16.00517 | -0.52926 |
| μ [Debye] | 1.77916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07606038 | Eh |
| Dispersion correction | -0.08346668 | Eh |
| Final Single Point Energy | -1799.16129855 | Eh |
| Nuclear Repulsion | 2733.21338567 | Eh |
| Zero point vibrational energy | 0.47355109 | Eh |
| Total enthalpy | -1798.65413475 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05296267 | Eh |
| Rotational entropy | 0.01674071 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09068399 | Eh |
| Final Gibbs free energy | -1798.7414493 | Eh |
Report data
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