GENERAL INFO
| Title: | Fenpyroximate_Z_CONF69_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346206 |
| 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 | 1.448749 |
| O1 | C12 | 1.328801 |
| O2 | C26 | 1.376446 |
| O2 | C15 | 1.336720 |
| O3 | N7 | 1.369927 |
| O3 | C22 | 1.403498 |
| O4 | C12 | 1.204379 |
| N5 | C25 | 1.439403 |
| N5 | N6 | 1.336957 |
| N5 | C15 | 1.342033 |
| N6 | C16 | 1.315158 |
| N7 | C24 | 1.270241 |
| C8 | C11 | 1.523821 |
| C8 | C10 | 1.524693 |
| C8 | C9 | 1.524662 |
| C9 | H32 | 1.090896 |
| C9 | H34 | 1.087176 |
| C9 | H33 | 1.090914 |
| C10 | H36 | 1.087007 |
| C10 | H35 | 1.091430 |
| C10 | H37 | 1.090881 |
| C11 | H38 | 1.090534 |
| C11 | H39 | 1.089744 |
| C11 | H40 | 1.090861 |
| C12 | C13 | 1.485504 |
| C13 | C18 | 1.391843 |
| C13 | C19 | 1.391318 |
| C14 | C16 | 1.415269 |
| C14 | C24 | 1.441757 |
| C14 | C15 | 1.380875 |
| C16 | C23 | 1.488210 |
| C17 | C22 | 1.504931 |
| C17 | C20 | 1.391418 |
| C17 | C21 | 1.388700 |
| C18 | C20 | 1.381568 |
| C18 | H41 | 1.081666 |
| C19 | C21 | 1.383800 |
| C19 | H42 | 1.080455 |
| C20 | H43 | 1.084146 |
| C21 | H44 | 1.081056 |
| C22 | H45 | 1.095568 |
| C22 | H46 | 1.093449 |
| C23 | H49 | 1.091270 |
| C23 | H47 | 1.090884 |
| C23 | H48 | 1.087921 |
| C24 | H50 | 1.090735 |
| C25 | H53 | 1.086291 |
| C25 | H52 | 1.089766 |
| C25 | H51 | 1.086516 |
| C26 | C27 | 1.386321 |
| C26 | C28 | 1.385301 |
| C27 | H54 | 1.081466 |
| C27 | C29 | 1.383152 |
| C28 | H55 | 1.082498 |
| C28 | C30 | 1.388642 |
| C29 | H56 | 1.081531 |
| C29 | C31 | 1.388135 |
| C30 | H57 | 1.082140 |
| C30 | C31 | 1.383839 |
| C31 | H58 | 1.081440 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02810668 | Eh |
| Nuclear Repulsion | 3106.46752215 | Eh |
| Electronic Energy | -4502.49562883 | Eh |
| One Electron Energy | -8076.77800977 | Eh |
| Two Electron Energy | 3574.28238094 | Eh |
| Potential Energy | -2786.14965593 | Eh |
| Kinetic Energy | 1390.12154925 | Eh |
| Virial Ratio | 2.00424895 | |
| Dispersion correction | -0.034585287 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.89370 | -20.93121 | -0.03751 |
| y | -7.70575 | 7.37416 | -0.33159 |
| z | 11.34943 | -10.68427 | 0.66516 |
| μ [Debye] | 1.89153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02810668 | Eh |
| Final Single Point Energy | -1396.06269197 | |
| Nuclear Repulsion | 3106.46752215 | Eh |
| Dispersion correction | -0.034585287 | Eh |
Report data
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