GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-17-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472408 |
| 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 | C2 | 1.424875 |
| C1 | H37 | 1.088630 |
| C1 | W6 | 2.336081 |
| C1 | C5 | 1.424117 |
| C2 | C3 | 1.415652 |
| C2 | H38 | 1.088870 |
| C2 | W6 | 2.340620 |
| C3 | H35 | 1.087192 |
| C3 | C4 | 1.424763 |
| C3 | W6 | 2.393828 |
| C4 | H36 | 1.088763 |
| C4 | C5 | 1.414492 |
| C5 | W6 | 2.412200 |
| C5 | H34 | 1.088380 |
| W6 | C8 | 2.354468 |
| W6 | C10 | 2.231281 |
| W6 | N17 | 1.770471 |
| W6 | C23 | 2.195186 |
| C7 | C19 | 1.504921 |
| C7 | C13 | 1.498634 |
| C7 | C8 | 1.387645 |
| C8 | H9 | 1.094495 |
| C8 | C10 | 1.432590 |
| C10 | H12 | 1.093515 |
| C10 | H11 | 1.095132 |
| C13 | H14 | 1.097783 |
| C13 | H16 | 1.104585 |
| C13 | H15 | 1.099735 |
| N17 | O18 | 1.184098 |
| C19 | H21 | 1.099727 |
| C19 | H20 | 1.105299 |
| C19 | H22 | 1.097770 |
| C23 | C25 | 1.408271 |
| C23 | C24 | 1.407170 |
| C24 | C26 | 1.396316 |
| C24 | H27 | 1.093011 |
| C25 | C28 | 1.394863 |
| C25 | H29 | 1.095402 |
| C26 | C30 | 1.393077 |
| C26 | H31 | 1.093653 |
| C28 | C30 | 1.394361 |
| C28 | H32 | 1.093700 |
| C30 | H33 | 1.092819 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -816.76702707 | Eh |
| Nuclear Repulsion | 1611.05984127 | Eh |
| Electronic Energy | -2427.82686834 | Eh |
| One Electron Energy | -4331.18779424 | Eh |
| Two Electron Energy | 1903.36092590 | Eh |
| Potential Energy | -1581.57713958 | Eh |
| Kinetic Energy | 764.81011250 | Eh |
| Virial Ratio | 2.06793440 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 105.00226 | -105.28631 | -0.28405 |
| y | 7.70942 | -8.50073 | -0.79131 |
| z | 26.55584 | -25.23501 | 1.32084 |
| μ [Debye] | 3.97973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -816.76702707 | Eh |
| Dispersion correction | -0.05321849 | Eh |
| Final Single Point Energy | -816.82616729 | Eh |
| Nuclear Repulsion | 1611.05984127 | Eh |
| Zero point vibrational energy | 0.31222599 | Eh |
| Total enthalpy | -816.49411836 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02788029 | Eh |
| Rotational entropy | 0.01581312 | Eh |
| Translational entropy | 0.02092109 | Eh |
| Final entropy | 0.06461449 | Eh |
| Final Gibbs free energy | -816.55873285 | Eh |
Report data
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