GENERAL INFO
| Title: | Fenpyroximate_Z_CONF173_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346222 |
| 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 | C12 | 1.328799 |
| O1 | C8 | 1.448299 |
| O2 | C15 | 1.340538 |
| O2 | C26 | 1.371115 |
| O3 | C22 | 1.414653 |
| O3 | N7 | 1.364866 |
| O4 | C12 | 1.203587 |
| N5 | C15 | 1.343031 |
| N5 | C25 | 1.439811 |
| N5 | N6 | 1.334960 |
| N6 | C16 | 1.315168 |
| N7 | C24 | 1.269592 |
| C8 | C9 | 1.524569 |
| C8 | C10 | 1.525164 |
| C8 | C11 | 1.524313 |
| C9 | H34 | 1.091288 |
| C9 | H33 | 1.087331 |
| C9 | H32 | 1.090924 |
| C10 | H36 | 1.090930 |
| C10 | H35 | 1.086824 |
| C10 | H37 | 1.091261 |
| C11 | H40 | 1.091256 |
| C11 | H38 | 1.090873 |
| C11 | H39 | 1.089890 |
| C12 | C13 | 1.487805 |
| C13 | C19 | 1.391463 |
| C13 | C18 | 1.393100 |
| C14 | C15 | 1.380016 |
| C14 | C16 | 1.416550 |
| C14 | C24 | 1.443422 |
| C16 | C23 | 1.488135 |
| C17 | C20 | 1.392119 |
| C17 | C21 | 1.389514 |
| C17 | C22 | 1.502620 |
| C18 | C20 | 1.382594 |
| C18 | H41 | 1.081582 |
| C19 | C21 | 1.384633 |
| C19 | H42 | 1.079626 |
| C20 | H43 | 1.083736 |
| C21 | H44 | 1.082428 |
| C22 | H45 | 1.091453 |
| C22 | H46 | 1.094182 |
| C23 | H49 | 1.091102 |
| C23 | H48 | 1.087976 |
| C23 | H47 | 1.091139 |
| C24 | H50 | 1.090600 |
| C25 | H53 | 1.087711 |
| C25 | H51 | 1.090485 |
| C25 | H52 | 1.085450 |
| C26 | C27 | 1.388072 |
| C26 | C28 | 1.386915 |
| C27 | H54 | 1.082381 |
| C27 | C29 | 1.385098 |
| C28 | H55 | 1.082240 |
| C28 | C30 | 1.387745 |
| C29 | C31 | 1.388272 |
| C29 | H56 | 1.082091 |
| C30 | C31 | 1.385668 |
| C30 | H57 | 1.082088 |
| C31 | H58 | 1.081452 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02790151 | Eh |
| Nuclear Repulsion | 3081.35760486 | Eh |
| Electronic Energy | -4477.38550637 | Eh |
| One Electron Energy | -8026.32339219 | Eh |
| Two Electron Energy | 3548.93788582 | Eh |
| Potential Energy | -2786.13021142 | Eh |
| Kinetic Energy | 1390.10230991 | Eh |
| Virial Ratio | 2.00426270 | |
| Dispersion correction | -0.032878760 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.48073 | -20.48263 | -0.00190 |
| y | -14.07828 | 13.03056 | -1.04773 |
| z | -3.45062 | 4.10259 | 0.65197 |
| μ [Debye] | 3.13662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02790151 | Eh |
| Final Single Point Energy | -1396.06078027 | |
| Nuclear Repulsion | 3081.35760486 | Eh |
| Dispersion correction | -0.032878760 | Eh |
Report data
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