GENERAL INFO
| Title: | Fenpyroximate_Z_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346226 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H27N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.449096 |
| O1 | C12 | 1.326653 |
| O2 | C26 | 1.375742 |
| O2 | C15 | 1.335836 |
| O3 | N7 | 1.370001 |
| O3 | C22 | 1.404250 |
| O4 | C12 | 1.204720 |
| N5 | C25 | 1.439845 |
| N5 | C15 | 1.341988 |
| N5 | N6 | 1.337163 |
| N6 | C16 | 1.313999 |
| N7 | C24 | 1.270000 |
| C8 | C11 | 1.524616 |
| C8 | C9 | 1.524080 |
| C8 | C10 | 1.524756 |
| C9 | H33 | 1.090616 |
| C9 | H32 | 1.090880 |
| C9 | H34 | 1.089834 |
| C10 | H36 | 1.090913 |
| C10 | H35 | 1.091234 |
| C10 | H37 | 1.087140 |
| C11 | H38 | 1.091013 |
| C11 | H40 | 1.087029 |
| C11 | H39 | 1.090893 |
| C12 | C13 | 1.485586 |
| C13 | C18 | 1.392340 |
| C13 | C19 | 1.390614 |
| C14 | C24 | 1.440486 |
| C14 | C16 | 1.416118 |
| C14 | C15 | 1.383532 |
| C16 | C23 | 1.488617 |
| C17 | C21 | 1.389318 |
| C17 | C20 | 1.390409 |
| C17 | C22 | 1.505147 |
| C18 | C20 | 1.383543 |
| C18 | H41 | 1.081047 |
| C19 | H42 | 1.081492 |
| C19 | C21 | 1.381766 |
| C20 | H43 | 1.081706 |
| C21 | H44 | 1.083498 |
| C22 | H46 | 1.094878 |
| C22 | H45 | 1.093231 |
| C23 | H48 | 1.091042 |
| C23 | H47 | 1.091295 |
| C23 | H49 | 1.088009 |
| C24 | H50 | 1.090713 |
| C25 | H53 | 1.090230 |
| C25 | H51 | 1.087004 |
| C25 | H52 | 1.085795 |
| C26 | C27 | 1.386224 |
| C26 | C28 | 1.384048 |
| C27 | H54 | 1.082060 |
| C27 | C29 | 1.384566 |
| C28 | H55 | 1.082167 |
| C28 | C30 | 1.387439 |
| C29 | H56 | 1.082074 |
| C29 | C31 | 1.387407 |
| C30 | H57 | 1.081619 |
| C30 | C31 | 1.384941 |
| C31 | H58 | 1.081426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02885240 | Eh |
| Nuclear Repulsion | 3083.86029834 | Eh |
| Electronic Energy | -4479.88915074 | Eh |
| One Electron Energy | -8031.67708659 | Eh |
| Two Electron Energy | 3551.78793586 | Eh |
| Potential Energy | -2786.14891276 | Eh |
| Kinetic Energy | 1390.12006036 | Eh |
| Virial Ratio | 2.00425056 | |
| Dispersion correction | -0.033530935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.71393 | -22.65412 | 0.05982 |
| y | -8.90852 | 8.64694 | -0.26158 |
| z | -10.20392 | 9.75360 | -0.45033 |
| μ [Debye] | 1.33244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.0288524 | Eh |
| Final Single Point Energy | -1396.06238333 | |
| Nuclear Repulsion | 3083.86029834 | Eh |
| Dispersion correction | -0.033530935 | Eh |
Report data
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