GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-9-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472474 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H35MoNOP2Si |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mo1 | P4 | 2.495299 |
| Mo1 | O49 | 2.030925 |
| Mo1 | Si2 | 2.513840 |
| Mo1 | H6 | 1.735191 |
| Mo1 | C48 | 2.314483 |
| Mo1 | N5 | 1.783609 |
| Si2 | H36 | 1.517352 |
| Si2 | C31 | 1.907949 |
| Si2 | H35 | 1.513595 |
| P3 | C15 | 1.832771 |
| P3 | C7 | 1.840977 |
| P3 | C11 | 1.836732 |
| P4 | C19 | 1.828862 |
| P4 | C23 | 1.829519 |
| P4 | C27 | 1.823543 |
| N5 | C37 | 1.357418 |
| C7 | H8 | 1.101315 |
| C7 | H10 | 1.098100 |
| C7 | H9 | 1.099588 |
| C11 | H13 | 1.097784 |
| C11 | H14 | 1.100074 |
| C11 | H12 | 1.100614 |
| C15 | H17 | 1.098899 |
| C15 | H16 | 1.100801 |
| C15 | H18 | 1.097687 |
| C19 | H20 | 1.100839 |
| C19 | H21 | 1.099038 |
| C19 | H22 | 1.099650 |
| C23 | H24 | 1.100776 |
| C23 | H25 | 1.099500 |
| C23 | H26 | 1.099693 |
| C27 | H28 | 1.100447 |
| C27 | H30 | 1.099033 |
| C27 | H29 | 1.099481 |
| C31 | H34 | 1.101257 |
| C31 | H33 | 1.101106 |
| C31 | H32 | 1.100941 |
| C37 | C39 | 1.412576 |
| C37 | C40 | 1.413292 |
| C38 | H43 | 1.093267 |
| C38 | C39 | 1.390431 |
| C38 | C42 | 1.396052 |
| C39 | H44 | 1.092358 |
| C40 | H45 | 1.092228 |
| C40 | C41 | 1.389451 |
| C41 | H46 | 1.093214 |
| C41 | C42 | 1.396901 |
| C42 | H47 | 1.092026 |
| C48 | C54 | 1.514724 |
| C48 | C50 | 1.511961 |
| C48 | O49 | 1.325100 |
| C50 | H52 | 1.098528 |
| C50 | H53 | 1.097156 |
| C50 | H51 | 1.105552 |
| C54 | H55 | 1.097190 |
| C54 | H56 | 1.100172 |
| C54 | H57 | 1.104754 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.07787861 | Eh |
| Nuclear Repulsion | 2752.62705551 | Eh |
| Electronic Energy | -4551.70493412 | Eh |
| One Electron Energy | -7972.51706136 | Eh |
| Two Electron Energy | 3420.81212724 | Eh |
| Potential Energy | -3541.94661692 | Eh |
| Kinetic Energy | 1742.86873831 | Eh |
| Virial Ratio | 2.03225093 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.68163 | 26.94802 | 0.26640 |
| y | 8.52686 | -8.17382 | 0.35304 |
| z | 13.03613 | -13.57236 | -0.53624 |
| μ [Debye] | 1.76679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.07787861 | Eh |
| Dispersion correction | -0.08337544 | Eh |
| Final Single Point Energy | -1799.16125405 | Eh |
| Nuclear Repulsion | 2752.62705551 | Eh |
| Zero point vibrational energy | 0.47359507 | Eh |
| Total enthalpy | -1798.65441385 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0528634 | Eh |
| Rotational entropy | 0.01674114 | Eh |
| Translational entropy | 0.02098061 | Eh |
| Final entropy | 0.09058516 | Eh |
| Final Gibbs free energy | -1798.744999 | Eh |
Report data
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