GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-9-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501325 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | P4 | 2.496360 |
| Mo1 | O49 | 2.033846 |
| Mo1 | Si2 | 2.511793 |
| Mo1 | H6 | 1.733831 |
| Mo1 | C48 | 2.319557 |
| Mo1 | N5 | 1.783233 |
| Si2 | H36 | 1.517370 |
| Si2 | C31 | 1.907721 |
| Si2 | H35 | 1.513710 |
| P3 | C15 | 1.833149 |
| P3 | C7 | 1.841134 |
| P3 | C11 | 1.836637 |
| P4 | C19 | 1.829039 |
| P4 | C23 | 1.829568 |
| P4 | C27 | 1.823657 |
| N5 | C37 | 1.357662 |
| C7 | H8 | 1.101308 |
| C7 | H10 | 1.098041 |
| C7 | H9 | 1.099652 |
| C11 | H13 | 1.097688 |
| C11 | H14 | 1.100101 |
| C11 | H12 | 1.100609 |
| C15 | H17 | 1.098855 |
| C15 | H16 | 1.100775 |
| C15 | H18 | 1.097532 |
| C19 | H20 | 1.100855 |
| C19 | H21 | 1.099020 |
| C19 | H22 | 1.099638 |
| C23 | H24 | 1.100781 |
| C23 | H25 | 1.099494 |
| C23 | H26 | 1.099674 |
| C27 | H28 | 1.100444 |
| C27 | H30 | 1.099009 |
| C27 | H29 | 1.099518 |
| C31 | H34 | 1.101250 |
| C31 | H33 | 1.101132 |
| C31 | H32 | 1.100956 |
| C37 | C39 | 1.412233 |
| C37 | C40 | 1.413079 |
| C38 | H43 | 1.093258 |
| C38 | C39 | 1.390530 |
| C38 | C42 | 1.396021 |
| C39 | H44 | 1.092349 |
| C40 | H45 | 1.092259 |
| C40 | C41 | 1.389290 |
| C41 | H46 | 1.093209 |
| C41 | C42 | 1.397029 |
| C42 | H47 | 1.092040 |
| C48 | C54 | 1.514578 |
| C48 | C50 | 1.511718 |
| C48 | O49 | 1.323899 |
| C50 | H52 | 1.098514 |
| C50 | H53 | 1.097088 |
| C50 | H51 | 1.105592 |
| C54 | H55 | 1.097227 |
| C54 | H56 | 1.100142 |
| C54 | H57 | 1.104879 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.06178485 | Eh |
| Nuclear Repulsion | 2750.36414098 | Eh |
| Electronic Energy | -4549.42592583 | Eh |
| One Electron Energy | -7968.08280161 | Eh |
| Two Electron Energy | 3418.65687578 | Eh |
| Potential Energy | -3541.93731150 | Eh |
| Kinetic Energy | 1742.87552665 | Eh |
| Virial Ratio | 2.03223768 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.53424 | 26.81799 | 0.28376 |
| y | 8.19413 | -7.82818 | 0.36595 |
| z | 14.70340 | -15.22963 | -0.52624 |
| μ [Debye] | 1.78173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.06178485 | Eh |
| Dispersion correction | -0.08345609 | Eh |
| Final Single Point Energy | -1799.161278 | Eh |
| Nuclear Repulsion | 2750.36414098 | Eh |
| Zero point vibrational energy | 0.47300699 | Eh |
| Total enthalpy | -1798.63826505 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05237331 | Eh |
| Rotational entropy | 0.01674357 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09009749 | Eh |
| Final Gibbs free energy | -1798.72836254 | Eh |
Report data
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