GENERAL INFO
| Title: | Fenpyroximate_Z_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346220 |
| 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 | 1.326726 |
| O1 | C8 | 1.450020 |
| O2 | C26 | 1.375579 |
| O2 | C15 | 1.336524 |
| O3 | C22 | 1.406061 |
| O3 | N7 | 1.369061 |
| O4 | C12 | 1.204994 |
| N5 | C15 | 1.342450 |
| N5 | C25 | 1.439929 |
| N5 | N6 | 1.336216 |
| N6 | C16 | 1.314427 |
| N7 | C24 | 1.269865 |
| C8 | C10 | 1.523860 |
| C8 | C9 | 1.524658 |
| C8 | C11 | 1.525230 |
| C9 | H32 | 1.091004 |
| C9 | H33 | 1.090989 |
| C9 | H34 | 1.087253 |
| C10 | H36 | 1.090667 |
| C10 | H35 | 1.089825 |
| C10 | H37 | 1.090673 |
| C11 | H39 | 1.091316 |
| C11 | H40 | 1.086897 |
| C11 | H38 | 1.091081 |
| C12 | C13 | 1.486183 |
| C13 | C18 | 1.390193 |
| C13 | C19 | 1.393351 |
| C14 | C24 | 1.441686 |
| C14 | C16 | 1.416158 |
| C14 | C15 | 1.383146 |
| C16 | C23 | 1.488562 |
| C17 | C22 | 1.505109 |
| C17 | C20 | 1.388822 |
| C17 | C21 | 1.391170 |
| C18 | C20 | 1.382391 |
| C18 | H41 | 1.081435 |
| C19 | C21 | 1.383288 |
| C19 | H42 | 1.081131 |
| C20 | H43 | 1.083385 |
| C21 | H44 | 1.082361 |
| C22 | H45 | 1.093206 |
| C22 | H46 | 1.095082 |
| C23 | H49 | 1.088015 |
| C23 | H48 | 1.091202 |
| C23 | H47 | 1.091150 |
| C24 | H50 | 1.090680 |
| C25 | H52 | 1.086989 |
| C25 | H53 | 1.085899 |
| C25 | H51 | 1.090024 |
| C26 | C27 | 1.387110 |
| C26 | C28 | 1.385212 |
| C27 | C29 | 1.384867 |
| C27 | H54 | 1.082195 |
| C28 | C30 | 1.387168 |
| C28 | H55 | 1.082060 |
| C29 | C31 | 1.387203 |
| C29 | H56 | 1.082324 |
| C30 | C31 | 1.385580 |
| C30 | H57 | 1.081856 |
| C31 | H58 | 1.081834 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02859936 | Eh |
| Nuclear Repulsion | 3094.07942198 | Eh |
| Electronic Energy | -4490.10802134 | Eh |
| One Electron Energy | -8052.12524471 | Eh |
| Two Electron Energy | 3562.01722336 | Eh |
| Potential Energy | -2786.12821594 | Eh |
| Kinetic Energy | 1390.09961657 | Eh |
| Virial Ratio | 2.00426515 | |
| Dispersion correction | -0.033766455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.23030 | -22.13904 | 0.09126 |
| y | -8.69408 | 8.44806 | -0.24602 |
| z | -11.14678 | 10.65627 | -0.49051 |
| μ [Debye] | 1.41397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02859936 | Eh |
| Final Single Point Energy | -1396.06236582 | |
| Nuclear Repulsion | 3094.07942198 | Eh |
| Dispersion correction | -0.033766455 | Eh |
Report data
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