GENERAL INFO
| Title: | Fenpyroximate_E_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346317 |
| 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 | C15 | 1.379455 |
| O1 | C9 | 1.341210 |
| O2 | N7 | 1.367762 |
| O2 | C16 | 1.410651 |
| O3 | H46 | 0.969356 |
| O3 | C27 | 1.326176 |
| O4 | C27 | 1.208813 |
| N5 | N6 | 1.338159 |
| N5 | C9 | 1.335822 |
| N5 | C12 | 1.441911 |
| N6 | C10 | 1.318306 |
| N7 | C13 | 1.270577 |
| C8 | C13 | 1.452614 |
| C8 | C10 | 1.417429 |
| C8 | C9 | 1.382615 |
| C10 | C11 | 1.487331 |
| C11 | H28 | 1.089548 |
| C11 | H29 | 1.090545 |
| C11 | H30 | 1.089953 |
| C12 | H32 | 1.089698 |
| C12 | H33 | 1.086555 |
| C12 | H31 | 1.086659 |
| C13 | H34 | 1.085595 |
| C14 | C16 | 1.504352 |
| C14 | C17 | 1.392353 |
| C14 | C18 | 1.391006 |
| C15 | C22 | 1.386134 |
| C15 | C23 | 1.386961 |
| C16 | H36 | 1.094644 |
| C16 | H35 | 1.092781 |
| C17 | H37 | 1.082350 |
| C17 | C20 | 1.383126 |
| C18 | H38 | 1.083591 |
| C18 | C21 | 1.384365 |
| C19 | C21 | 1.393554 |
| C19 | C20 | 1.393294 |
| C19 | C27 | 1.480465 |
| C20 | H39 | 1.082238 |
| C21 | H40 | 1.081454 |
| C22 | H41 | 1.082901 |
| C22 | C24 | 1.386859 |
| C23 | H42 | 1.082797 |
| C23 | C25 | 1.388076 |
| C24 | C26 | 1.388517 |
| C24 | H43 | 1.082238 |
| C25 | C26 | 1.387590 |
| C25 | H44 | 1.082284 |
| C26 | H45 | 1.081882 |
Solvation input
| CPCM Dielectric | -0.03746120Eh |
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 | -1238.79130926 | Eh |
| Nuclear Repulsion | 2394.89786506 | Eh |
| Electronic Energy | -3633.68917432 | Eh |
| One Electron Energy | -6446.78507604 | Eh |
| Two Electron Energy | 2813.09590173 | Eh |
| Potential Energy | -2472.41112195 | Eh |
| Kinetic Energy | 1233.61981269 | Eh |
| Virial Ratio | 2.00419213 | |
| Dispersion correction | -0.023910815 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.26848 | -8.25551 | 0.01297 |
| y | 2.38602 | -2.37823 | 0.00779 |
| z | -1.77265 | 1.90825 | 0.13560 |
| μ [Debye] | 0.34680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79130926 | Eh |
| Final Single Point Energy | -1238.81522008 | |
| CPCM Dielectric | -0.0374612 | Eh |
| Nuclear Repulsion | 2394.89786506 | Eh |
| Dispersion correction | -0.023910815 | Eh |
Report data
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