GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-9-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472624 |
| 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 | P4 | 2.496683 |
| Mo1 | O49 | 2.033826 |
| Mo1 | Si2 | 2.511741 |
| Mo1 | H6 | 1.734004 |
| Mo1 | C48 | 2.319888 |
| Mo1 | N5 | 1.783144 |
| Si2 | H36 | 1.517355 |
| Si2 | C31 | 1.907761 |
| Si2 | H35 | 1.513747 |
| P3 | C15 | 1.833144 |
| P3 | C7 | 1.841117 |
| P3 | C11 | 1.836624 |
| P4 | C19 | 1.829048 |
| P4 | C23 | 1.829587 |
| P4 | C27 | 1.823681 |
| N5 | C37 | 1.357663 |
| C7 | H8 | 1.101307 |
| C7 | H10 | 1.098040 |
| C7 | H9 | 1.099656 |
| C11 | H13 | 1.097686 |
| C11 | H14 | 1.100105 |
| C11 | H12 | 1.100609 |
| C15 | H17 | 1.098858 |
| C15 | H16 | 1.100774 |
| C15 | H18 | 1.097529 |
| C19 | H20 | 1.100859 |
| C19 | H21 | 1.099026 |
| C19 | H22 | 1.099636 |
| C23 | H24 | 1.100781 |
| C23 | H25 | 1.099501 |
| C23 | H26 | 1.099662 |
| C27 | H28 | 1.100448 |
| C27 | H30 | 1.099009 |
| C27 | H29 | 1.099515 |
| C31 | H34 | 1.101249 |
| C31 | H33 | 1.101142 |
| C31 | H32 | 1.100950 |
| C37 | C39 | 1.412228 |
| C37 | C40 | 1.413083 |
| C38 | H43 | 1.093258 |
| C38 | C39 | 1.390539 |
| C38 | C42 | 1.396016 |
| C39 | H44 | 1.092350 |
| C40 | H45 | 1.092260 |
| C40 | C41 | 1.389283 |
| C41 | H46 | 1.093209 |
| C41 | C42 | 1.397031 |
| C42 | H47 | 1.092041 |
| C48 | C54 | 1.514578 |
| C48 | C50 | 1.511732 |
| C48 | O49 | 1.323993 |
| C50 | H52 | 1.098513 |
| C50 | H53 | 1.097083 |
| C50 | H51 | 1.105589 |
| C54 | H55 | 1.097207 |
| C54 | H56 | 1.100137 |
| C54 | H57 | 1.104877 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.06318069 | Eh |
| Nuclear Repulsion | 2749.94086946 | Eh |
| Electronic Energy | -4549.00405015 | Eh |
| One Electron Energy | -7967.24835987 | Eh |
| Two Electron Energy | 3418.24430973 | Eh |
| Potential Energy | -3541.93526953 | Eh |
| Kinetic Energy | 1742.87208884 | Eh |
| Virial Ratio | 2.03224051 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.56218 | 26.84650 | 0.28432 |
| y | 8.21215 | -7.84630 | 0.36585 |
| z | 14.70806 | -15.23463 | -0.52656 |
| μ [Debye] | 1.78280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.06318069 | Eh |
| Dispersion correction | -0.08345889 | Eh |
| Final Single Point Energy | -1799.16127778 | Eh |
| Nuclear Repulsion | 2749.94086946 | Eh |
| Zero point vibrational energy | 0.47297521 | Eh |
| Total enthalpy | -1798.63965985 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05241304 | Eh |
| Rotational entropy | 0.01674412 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09013778 | Eh |
| Final Gibbs free energy | -1798.72979763 | Eh |
Report data
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