GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-17-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472674 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H19NOW |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.427433 |
| C1 | H37 | 1.088705 |
| C1 | W6 | 2.332265 |
| C1 | C5 | 1.426468 |
| C2 | C3 | 1.409886 |
| C2 | H38 | 1.089346 |
| C2 | W6 | 2.366600 |
| C3 | H35 | 1.088219 |
| C3 | C4 | 1.436170 |
| C3 | W6 | 2.385296 |
| C4 | H36 | 1.088560 |
| C4 | C5 | 1.410697 |
| C5 | W6 | 2.392731 |
| C5 | H34 | 1.088502 |
| W6 | C8 | 2.192781 |
| W6 | C10 | 2.176296 |
| W6 | N17 | 1.780063 |
| W6 | C23 | 2.308669 |
| C7 | C23 | 1.840667 |
| C7 | C19 | 1.522655 |
| C7 | C13 | 1.525596 |
| C7 | C8 | 1.467537 |
| C8 | H9 | 1.092965 |
| C8 | C10 | 1.434969 |
| C10 | H12 | 1.093511 |
| C10 | H11 | 1.097815 |
| C13 | H14 | 1.097358 |
| C13 | H16 | 1.102445 |
| C13 | H15 | 1.099677 |
| N17 | O18 | 1.188416 |
| C19 | H20 | 1.100514 |
| C19 | H21 | 1.098170 |
| C19 | H22 | 1.098992 |
| C23 | C24 | 1.417524 |
| C23 | C25 | 1.412754 |
| C24 | H27 | 1.092267 |
| C24 | C26 | 1.388631 |
| C25 | C28 | 1.391739 |
| C25 | H29 | 1.091061 |
| C26 | C30 | 1.397069 |
| C26 | H31 | 1.092655 |
| C28 | H32 | 1.093040 |
| C28 | C30 | 1.394486 |
| C30 | H33 | 1.092700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.73183879 | Eh |
| Nuclear Repulsion | 1632.86414511 | Eh |
| Electronic Energy | -2449.59598390 | Eh |
| One Electron Energy | -4374.59961153 | Eh |
| Two Electron Energy | 1925.00362763 | Eh |
| Potential Energy | -1581.49318514 | Eh |
| Kinetic Energy | 764.76134636 | Eh |
| Virial Ratio | 2.06795648 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 109.81051 | -109.29359 | 0.51691 |
| y | 9.26738 | -9.66721 | -0.39984 |
| z | 33.38748 | -31.98372 | 1.40377 |
| μ [Debye] | 3.93579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.73183879 | Eh |
| Dispersion correction | -0.05351803 | Eh |
| Final Single Point Energy | -816.78535682 | Eh |
| Nuclear Repulsion | 1632.86414511 | Eh |
| Zero point vibrational energy | 0.31167635 | Eh |
| Total enthalpy | -816.4549992 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02547731 | Eh |
| Rotational entropy | 0.015768 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06216639 | Eh |
| Final Gibbs free energy | -816.51716559 | Eh |
Report data
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