GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-9-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472804 |
| 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 | 2.496271 |
| Mo1 | O49 | 2.035060 |
| Mo1 | Si2 | 2.511982 |
| Mo1 | H6 | 1.735779 |
| Mo1 | C48 | 2.322593 |
| Mo1 | N5 | 1.782816 |
| Si2 | H36 | 1.517384 |
| Si2 | C31 | 1.907850 |
| Si2 | H35 | 1.513807 |
| P3 | C15 | 1.833232 |
| P3 | C7 | 1.841282 |
| P3 | C11 | 1.836737 |
| P4 | C19 | 1.829131 |
| P4 | C23 | 1.829562 |
| P4 | C27 | 1.823677 |
| N5 | C37 | 1.357842 |
| C7 | H8 | 1.101310 |
| C7 | H10 | 1.097995 |
| C7 | H9 | 1.099673 |
| C11 | H13 | 1.097771 |
| C11 | H14 | 1.100117 |
| C11 | H12 | 1.100616 |
| C15 | H17 | 1.098824 |
| C15 | H16 | 1.100773 |
| C15 | H18 | 1.097543 |
| C19 | H20 | 1.100865 |
| C19 | H21 | 1.099037 |
| C19 | H22 | 1.099635 |
| C23 | H24 | 1.100778 |
| C23 | H25 | 1.099489 |
| C23 | H26 | 1.099672 |
| C27 | H28 | 1.100446 |
| C27 | H30 | 1.099001 |
| C27 | H29 | 1.099531 |
| C31 | H34 | 1.101251 |
| C31 | H33 | 1.101156 |
| C31 | H32 | 1.100973 |
| C37 | C39 | 1.412139 |
| C37 | C40 | 1.412984 |
| C38 | H43 | 1.093255 |
| C38 | C39 | 1.390551 |
| C38 | C42 | 1.396013 |
| C39 | H44 | 1.092346 |
| C40 | H45 | 1.092260 |
| C40 | C41 | 1.389276 |
| C41 | H46 | 1.093205 |
| C41 | C42 | 1.397040 |
| C42 | H47 | 1.092042 |
| C48 | C54 | 1.514580 |
| C48 | C50 | 1.511732 |
| C48 | O49 | 1.323609 |
| C50 | H52 | 1.098536 |
| C50 | H53 | 1.097088 |
| C50 | H51 | 1.105584 |
| C54 | H55 | 1.097227 |
| C54 | H56 | 1.100116 |
| C54 | H57 | 1.104852 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1798.95877147 | Eh |
| Nuclear Repulsion | 2712.89066768 | Eh |
| Electronic Energy | -4511.84943916 | Eh |
| One Electron Energy | -7893.51913811 | Eh |
| Two Electron Energy | 3381.66969895 | Eh |
| Potential Energy | -3541.97638021 | Eh |
| Kinetic Energy | 1743.01760873 | Eh |
| Virial Ratio | 2.03209443 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.48519 | 26.77457 | 0.28938 |
| y | 8.22392 | -7.85751 | 0.36641 |
| z | 14.82488 | -15.35052 | -0.52564 |
| μ [Debye] | 1.78704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1798.95877147 | Eh |
| Dispersion correction | -0.08345344 | Eh |
| Final Single Point Energy | -1799.161269 | Eh |
| Nuclear Repulsion | 2712.89066768 | Eh |
| Zero point vibrational energy | 0.46697462 | Eh |
| Total enthalpy | -1798.54635338 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04481804 | Eh |
| Rotational entropy | 0.01679024 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08258889 | Eh |
| Final Gibbs free energy | -1798.62894227 | Eh |
Report data
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