GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-9-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492516 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | P4 | 2.495742 |
| Mo1 | O49 | 2.033611 |
| Mo1 | Si2 | 2.511925 |
| Mo1 | H6 | 1.733591 |
| Mo1 | C48 | 2.319028 |
| Mo1 | N5 | 1.783336 |
| Si2 | H36 | 1.517355 |
| Si2 | C31 | 1.907744 |
| Si2 | H35 | 1.513694 |
| P3 | C15 | 1.833162 |
| P3 | C7 | 1.841138 |
| P3 | C11 | 1.836635 |
| P4 | C19 | 1.829017 |
| P4 | C23 | 1.829519 |
| P4 | C27 | 1.823619 |
| N5 | C37 | 1.357687 |
| C7 | H8 | 1.101308 |
| C7 | H10 | 1.098045 |
| C7 | H9 | 1.099636 |
| C11 | H13 | 1.097710 |
| C11 | H14 | 1.100094 |
| C11 | H12 | 1.100608 |
| C15 | H17 | 1.098862 |
| C15 | H16 | 1.100781 |
| C15 | H18 | 1.097532 |
| C19 | H20 | 1.100852 |
| C19 | H21 | 1.099019 |
| C19 | H22 | 1.099636 |
| C23 | H24 | 1.100779 |
| C23 | H25 | 1.099487 |
| C23 | H26 | 1.099685 |
| C27 | H28 | 1.100442 |
| C27 | H30 | 1.099003 |
| C27 | H29 | 1.099528 |
| C31 | H34 | 1.101252 |
| C31 | H33 | 1.101129 |
| C31 | H32 | 1.100966 |
| C37 | C39 | 1.412250 |
| C37 | C40 | 1.413085 |
| C38 | H43 | 1.093261 |
| C38 | C39 | 1.390518 |
| C38 | C42 | 1.396026 |
| C39 | H44 | 1.092346 |
| C40 | H45 | 1.092258 |
| C40 | C41 | 1.389309 |
| C41 | H46 | 1.093209 |
| C41 | C42 | 1.397016 |
| C42 | H47 | 1.092041 |
| C48 | C54 | 1.514573 |
| C48 | C50 | 1.511736 |
| C48 | O49 | 1.324079 |
| C50 | H52 | 1.098534 |
| C50 | H53 | 1.097091 |
| C50 | H51 | 1.105594 |
| C54 | H55 | 1.097244 |
| C54 | H56 | 1.100147 |
| C54 | H57 | 1.104871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.04519298 | Eh |
| Nuclear Repulsion | 2733.26510234 | Eh |
| Electronic Energy | -4532.31029532 | Eh |
| One Electron Energy | -7933.95110265 | Eh |
| Two Electron Energy | 3401.64080733 | Eh |
| Potential Energy | -3541.82218279 | Eh |
| Kinetic Energy | 1742.77698981 | Eh |
| Virial Ratio | 2.03228652 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.55392 | 26.83891 | 0.28499 |
| y | 8.21108 | -7.84651 | 0.36457 |
| z | 14.56315 | -15.08986 | -0.52671 |
| μ [Debye] | 1.78208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.04519298 | Eh |
| Dispersion correction | -0.08345107 | Eh |
| Final Single Point Energy | -1799.16127583 | Eh |
| Nuclear Repulsion | 2733.26510234 | Eh |
| Zero point vibrational energy | 0.47170224 | Eh |
| Total enthalpy | -1798.62174672 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05185712 | Eh |
| Rotational entropy | 0.01676759 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08960533 | Eh |
| Final Gibbs free energy | -1798.71135204 | Eh |
Report data
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