GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-17-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472409 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H19NOW |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.421342 |
| C1 | C2 | 1.429047 |
| C1 | H37 | 1.088961 |
| C1 | W6 | 2.341740 |
| C2 | C3 | 1.413439 |
| C2 | H38 | 1.088891 |
| C2 | W6 | 2.371294 |
| C3 | H35 | 1.088260 |
| C3 | C4 | 1.432021 |
| C3 | W6 | 2.355824 |
| C4 | C5 | 1.420738 |
| C4 | H36 | 1.088226 |
| C4 | W6 | 2.382911 |
| C5 | H34 | 1.088098 |
| C5 | W6 | 2.360594 |
| W6 | C10 | 2.191414 |
| W6 | C8 | 2.224251 |
| W6 | N17 | 1.788782 |
| C7 | C23 | 1.537665 |
| C7 | C19 | 1.524758 |
| C7 | C13 | 1.530049 |
| C7 | C8 | 1.527913 |
| C8 | C10 | 1.430476 |
| C8 | H9 | 1.095164 |
| C10 | H11 | 1.096422 |
| C10 | H12 | 1.094578 |
| C13 | H14 | 1.100340 |
| C13 | H16 | 1.101423 |
| C13 | H15 | 1.101559 |
| N17 | O18 | 1.186769 |
| C19 | H20 | 1.099323 |
| C19 | H21 | 1.100695 |
| C19 | H22 | 1.100814 |
| C23 | C24 | 1.424519 |
| C23 | C25 | 1.421996 |
| C24 | H27 | 1.091252 |
| C24 | C26 | 1.416402 |
| C25 | C28 | 1.380016 |
| C25 | H29 | 1.090656 |
| C26 | H31 | 1.092499 |
| C26 | C30 | 1.378324 |
| C28 | H32 | 1.092995 |
| C28 | C30 | 1.410282 |
| C30 | H33 | 1.092070 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.76006269 | Eh |
| Nuclear Repulsion | 1632.64293936 | Eh |
| Electronic Energy | -2449.40300204 | Eh |
| One Electron Energy | -4374.22852619 | Eh |
| Two Electron Energy | 1924.82552415 | Eh |
| Potential Energy | -1581.53929434 | Eh |
| Kinetic Energy | 764.77923165 | Eh |
| Virial Ratio | 2.06796841 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 96.68255 | -95.85795 | 0.82460 |
| y | -15.62634 | 15.75477 | 0.12842 |
| z | 45.04640 | -43.59467 | 1.45173 |
| μ [Debye] | 4.25626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.76006269 | Eh |
| Dispersion correction | -0.05376709 | Eh |
| Final Single Point Energy | -816.82051177 | Eh |
| Nuclear Repulsion | 1632.64293936 | Eh |
| Zero point vibrational energy | 0.31306316 | Eh |
| Total enthalpy | -816.4884874 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02587837 | Eh |
| Rotational entropy | 0.01572666 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06252611 | Eh |
| Final Gibbs free energy | -816.55101351 | Eh |
Report data
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