GENERAL INFO
| Title: | Fenpyroximate_E_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346307 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.339514 |
| O1 | C15 | 1.374928 |
| O2 | N7 | 1.364250 |
| O2 | C16 | 1.414522 |
| O3 | C27 | 1.326058 |
| O3 | H46 | 0.969627 |
| O4 | C27 | 1.208875 |
| N5 | C9 | 1.341268 |
| N5 | N6 | 1.338537 |
| N5 | C12 | 1.443060 |
| N6 | C10 | 1.315488 |
| N7 | C13 | 1.272610 |
| C8 | C9 | 1.383238 |
| C8 | C10 | 1.416358 |
| C8 | C13 | 1.450131 |
| C10 | C11 | 1.486147 |
| C11 | H30 | 1.091568 |
| C11 | H29 | 1.089056 |
| C11 | H28 | 1.090947 |
| C12 | H33 | 1.089952 |
| C12 | H31 | 1.088121 |
| C12 | H32 | 1.086148 |
| C13 | H34 | 1.085164 |
| C14 | C17 | 1.394135 |
| C14 | C18 | 1.389410 |
| C14 | C16 | 1.503345 |
| C15 | C23 | 1.386785 |
| C15 | C22 | 1.387146 |
| C16 | H35 | 1.093823 |
| C16 | H36 | 1.092039 |
| C17 | H37 | 1.082565 |
| C17 | C20 | 1.381537 |
| C18 | H38 | 1.083279 |
| C18 | C21 | 1.386159 |
| C19 | C27 | 1.481099 |
| C19 | C20 | 1.394672 |
| C19 | C21 | 1.392172 |
| C20 | H39 | 1.081888 |
| C21 | H40 | 1.081392 |
| C22 | C24 | 1.385868 |
| C22 | H41 | 1.082708 |
| C23 | C25 | 1.388979 |
| C23 | H42 | 1.082745 |
| C24 | C26 | 1.388993 |
| C24 | H43 | 1.082339 |
| C25 | H44 | 1.082468 |
| C25 | C26 | 1.387373 |
| C26 | H45 | 1.081910 |
Solvation input
| CPCM Dielectric | -0.03572072Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1238.79045668 | Eh |
| Nuclear Repulsion | 2493.06768677 | Eh |
| Electronic Energy | -3731.85814345 | Eh |
| One Electron Energy | -6643.25047533 | Eh |
| Two Electron Energy | 2911.39233188 | Eh |
| Potential Energy | -2472.41911997 | Eh |
| Kinetic Energy | 1233.62866329 | Eh |
| Virial Ratio | 2.00418424 | |
| Dispersion correction | -0.027681419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.02242 | -10.20865 | -0.18623 |
| y | -4.39910 | 3.09117 | -1.30792 |
| z | 4.23743 | -3.15616 | 1.08127 |
| μ [Debye] | 4.33932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79045668 | Eh |
| Final Single Point Energy | -1238.8181381 | |
| CPCM Dielectric | -0.03572072 | Eh |
| Nuclear Repulsion | 2493.06768677 | Eh |
| Dispersion correction | -0.027681419 | Eh |
Report data
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