GENERAL INFO
| Title: | Fenpyroximate_E_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346312 |
| 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 | 1.339429 |
| O1 | C15 | 1.375268 |
| O2 | N7 | 1.363773 |
| O2 | C16 | 1.415579 |
| O3 | C27 | 1.326235 |
| O3 | H46 | 0.969723 |
| O4 | C27 | 1.208908 |
| N5 | C9 | 1.341583 |
| N5 | C12 | 1.442851 |
| N5 | N6 | 1.338777 |
| N6 | C10 | 1.315549 |
| N7 | C13 | 1.272457 |
| C8 | C9 | 1.382624 |
| C8 | C10 | 1.416021 |
| C8 | C13 | 1.450345 |
| C10 | C11 | 1.485843 |
| C11 | H28 | 1.090969 |
| C11 | H30 | 1.091568 |
| C11 | H29 | 1.089074 |
| C12 | H32 | 1.089907 |
| C12 | H31 | 1.086142 |
| C12 | H33 | 1.088237 |
| C13 | H34 | 1.085180 |
| C14 | C17 | 1.394406 |
| C14 | C18 | 1.389000 |
| C14 | C16 | 1.502864 |
| C15 | C22 | 1.386733 |
| C15 | C23 | 1.387060 |
| C16 | H35 | 1.093508 |
| C16 | H36 | 1.092219 |
| C17 | H37 | 1.082822 |
| C17 | C20 | 1.381310 |
| C18 | H38 | 1.083207 |
| C18 | C21 | 1.386338 |
| C19 | C27 | 1.480818 |
| C19 | C20 | 1.394911 |
| C19 | C21 | 1.391791 |
| C20 | H39 | 1.081868 |
| C21 | H40 | 1.081346 |
| C22 | C24 | 1.389172 |
| C22 | H41 | 1.082589 |
| C23 | C25 | 1.385681 |
| C23 | H42 | 1.082666 |
| C24 | H43 | 1.082440 |
| C24 | C26 | 1.387219 |
| C25 | C26 | 1.389029 |
| C25 | H44 | 1.082373 |
| C26 | H45 | 1.081889 |
Solvation input
| CPCM Dielectric | -0.03577664Eh |
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 | -1238.79013635 | Eh |
| Nuclear Repulsion | 2499.72989748 | Eh |
| Electronic Energy | -3738.52003383 | Eh |
| One Electron Energy | -6656.59576871 | Eh |
| Two Electron Energy | 2918.07573489 | Eh |
| Potential Energy | -2472.42087584 | Eh |
| Kinetic Energy | 1233.63073949 | Eh |
| Virial Ratio | 2.00418229 | |
| Dispersion correction | -0.028037971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.67602 | -9.92455 | -0.24852 |
| y | -4.63602 | 3.29880 | -1.33722 |
| z | 4.41603 | -3.40011 | 1.01592 |
| μ [Debye] | 4.31508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79013635 | Eh |
| Final Single Point Energy | -1238.81817432 | |
| CPCM Dielectric | -0.03577664 | Eh |
| Nuclear Repulsion | 2499.72989748 | Eh |
| Dispersion correction | -0.028037971 | Eh |
Report data
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