GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-9-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472756 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | O49 | 2.233327 |
| Mo1 | H6 | 1.798933 |
| Mo1 | P4 | 2.498343 |
| Mo1 | Si2 | 2.488513 |
| Mo1 | P3 | 2.518406 |
| Mo1 | N5 | 1.772121 |
| Si2 | C31 | 1.909710 |
| Si2 | H36 | 1.520059 |
| Si2 | H35 | 1.517161 |
| P3 | C15 | 1.835975 |
| P3 | C7 | 1.842651 |
| P3 | C11 | 1.833059 |
| P4 | C19 | 1.832044 |
| P4 | C23 | 1.831249 |
| P4 | C27 | 1.827904 |
| N5 | C37 | 1.368139 |
| C7 | H8 | 1.101358 |
| C7 | H10 | 1.098467 |
| C7 | H9 | 1.100008 |
| C11 | H14 | 1.099646 |
| C11 | H13 | 1.097421 |
| C11 | H12 | 1.100625 |
| C15 | H17 | 1.099057 |
| C15 | H16 | 1.100940 |
| C15 | H18 | 1.097989 |
| C19 | H21 | 1.099595 |
| C19 | H20 | 1.101238 |
| C19 | H22 | 1.099413 |
| C23 | H26 | 1.098854 |
| C23 | H24 | 1.100730 |
| C23 | H25 | 1.098768 |
| C27 | H30 | 1.099346 |
| C27 | H29 | 1.099841 |
| C27 | H28 | 1.100756 |
| C31 | H33 | 1.101584 |
| C31 | H34 | 1.101440 |
| C31 | H32 | 1.101305 |
| C37 | C39 | 1.409333 |
| C37 | C40 | 1.410103 |
| C38 | C39 | 1.390768 |
| C38 | C42 | 1.396023 |
| C38 | H43 | 1.093109 |
| C39 | H44 | 1.092326 |
| C40 | H45 | 1.092142 |
| C40 | C41 | 1.389721 |
| C41 | H46 | 1.093075 |
| C41 | C42 | 1.396888 |
| C42 | H47 | 1.092259 |
| C48 | O49 | 1.275577 |
| C48 | C54 | 1.506903 |
| C48 | C50 | 1.503289 |
| C50 | H53 | 1.096055 |
| C50 | H52 | 1.097750 |
| C50 | H51 | 1.106414 |
| C54 | H56 | 1.098243 |
| C54 | H57 | 1.106610 |
| C54 | H55 | 1.096097 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.04996967 | Eh |
| Nuclear Repulsion | 2723.79854977 | Eh |
| Electronic Energy | -4522.84851944 | Eh |
| One Electron Energy | -7915.14055521 | Eh |
| Two Electron Energy | 3392.29203578 | Eh |
| Potential Energy | -3541.74519054 | Eh |
| Kinetic Energy | 1742.69522088 | Eh |
| Virial Ratio | 2.03233770 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.79523 | 22.36326 | 0.56803 |
| y | 3.66096 | -3.27494 | 0.38602 |
| z | 16.07463 | -16.97095 | -0.89632 |
| μ [Debye] | 2.87016 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.04996967 | Eh |
| Dispersion correction | -0.08547981 | Eh |
| Final Single Point Energy | -1799.1563358 | Eh |
| Nuclear Repulsion | 2723.79854977 | Eh |
| Zero point vibrational energy | 0.47919027 | Eh |
| Total enthalpy | -1798.62312409 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04815821 | Eh |
| Rotational entropy | 0.01677467 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08591349 | Eh |
| Final Gibbs free energy | -1798.70903759 | Eh |
Report data
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