GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-9-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472513 |
| 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 | 2.496037 |
| Mo1 | O49 | 2.034518 |
| Mo1 | Si2 | 2.511792 |
| Mo1 | H6 | 1.733815 |
| Mo1 | C48 | 2.319790 |
| Mo1 | N5 | 1.783197 |
| Si2 | H36 | 1.517343 |
| Si2 | C31 | 1.907667 |
| Si2 | H35 | 1.513725 |
| P3 | C15 | 1.833112 |
| P3 | C7 | 1.841139 |
| P3 | C11 | 1.836698 |
| P4 | C19 | 1.828974 |
| P4 | C23 | 1.829501 |
| P4 | C27 | 1.823619 |
| N5 | C37 | 1.357676 |
| C7 | H8 | 1.101309 |
| C7 | H10 | 1.098056 |
| C7 | H9 | 1.099651 |
| C11 | H13 | 1.097680 |
| C11 | H14 | 1.100107 |
| C11 | H12 | 1.100613 |
| C15 | H17 | 1.098854 |
| C15 | H16 | 1.100774 |
| C15 | H18 | 1.097514 |
| C19 | H20 | 1.100858 |
| C19 | H21 | 1.099020 |
| C19 | H22 | 1.099642 |
| C23 | H24 | 1.100774 |
| C23 | H25 | 1.099492 |
| C23 | H26 | 1.099674 |
| C27 | H28 | 1.100441 |
| C27 | H30 | 1.099014 |
| C27 | H29 | 1.099530 |
| C31 | H34 | 1.101252 |
| C31 | H33 | 1.101146 |
| C31 | H32 | 1.100959 |
| C37 | C39 | 1.412200 |
| C37 | C40 | 1.413065 |
| C38 | H43 | 1.093257 |
| C38 | C39 | 1.390541 |
| C38 | C42 | 1.396017 |
| C39 | H44 | 1.092353 |
| C40 | H45 | 1.092270 |
| C40 | C41 | 1.389282 |
| C41 | H46 | 1.093210 |
| C41 | C42 | 1.397040 |
| C42 | H47 | 1.092040 |
| C48 | C54 | 1.514580 |
| C48 | C50 | 1.511756 |
| C48 | O49 | 1.323815 |
| C50 | H52 | 1.098505 |
| C50 | H53 | 1.097093 |
| C50 | H51 | 1.105587 |
| C54 | H55 | 1.097232 |
| C54 | H56 | 1.100135 |
| C54 | H57 | 1.104872 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.06095683 | Eh |
| Nuclear Repulsion | 2751.57750653 | Eh |
| Electronic Energy | -4550.63846336 | Eh |
| One Electron Energy | -7970.46117504 | Eh |
| Two Electron Energy | 3419.82271168 | Eh |
| Potential Energy | -3542.02496980 | Eh |
| Kinetic Energy | 1742.96401297 | Eh |
| Virial Ratio | 2.03218480 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.19208 | 26.46437 | 0.27229 |
| y | 8.03943 | -7.66540 | 0.37403 |
| z | 15.48828 | -16.01699 | -0.52871 |
| μ [Debye] | 1.78575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.06095683 | Eh |
| Dispersion correction | -0.08345921 | Eh |
| Final Single Point Energy | -1799.16130135 | Eh |
| Nuclear Repulsion | 2751.57750653 | Eh |
| Zero point vibrational energy | 0.47414502 | Eh |
| Total enthalpy | -1798.63685504 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05158375 | Eh |
| Rotational entropy | 0.01674258 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.08930695 | Eh |
| Final Gibbs free energy | -1798.72616198 | Eh |
Report data
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