GENERAL INFO
| Title: | Fenpyroximate_Z_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346208 |
| 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 | 1.327814 |
| O1 | C8 | 1.449644 |
| O2 | C15 | 1.335884 |
| O2 | C26 | 1.376447 |
| O3 | N7 | 1.369401 |
| O3 | C22 | 1.402980 |
| O4 | C12 | 1.204075 |
| N5 | N6 | 1.337552 |
| N5 | C15 | 1.341986 |
| N5 | C25 | 1.439217 |
| N6 | C16 | 1.313988 |
| N7 | C24 | 1.270364 |
| C8 | C11 | 1.524412 |
| C8 | C9 | 1.524183 |
| C8 | C10 | 1.524982 |
| C9 | H34 | 1.090669 |
| C9 | H33 | 1.089916 |
| C9 | H32 | 1.090800 |
| C10 | H37 | 1.091015 |
| C10 | H36 | 1.086952 |
| C10 | H35 | 1.090987 |
| C11 | H38 | 1.087148 |
| C11 | H40 | 1.090973 |
| C11 | H39 | 1.091098 |
| C12 | C13 | 1.486772 |
| C13 | C18 | 1.393201 |
| C13 | C19 | 1.390258 |
| C14 | C16 | 1.415973 |
| C14 | C24 | 1.440892 |
| C14 | C15 | 1.383709 |
| C16 | C23 | 1.488432 |
| C17 | C20 | 1.391629 |
| C17 | C21 | 1.388500 |
| C17 | C22 | 1.506373 |
| C18 | C20 | 1.381790 |
| C18 | H41 | 1.080804 |
| C19 | H42 | 1.081733 |
| C19 | C21 | 1.384371 |
| C20 | H43 | 1.084148 |
| C21 | H44 | 1.080961 |
| C22 | H46 | 1.095100 |
| C22 | H45 | 1.093543 |
| C23 | H48 | 1.091107 |
| C23 | H47 | 1.087891 |
| C23 | H49 | 1.091233 |
| C24 | H50 | 1.090732 |
| C25 | H53 | 1.086405 |
| C25 | H51 | 1.086269 |
| C25 | H52 | 1.090015 |
| C26 | C28 | 1.385233 |
| C26 | C27 | 1.384387 |
| C27 | H54 | 1.082540 |
| C27 | C29 | 1.387527 |
| C28 | H55 | 1.081901 |
| C28 | C30 | 1.384323 |
| C29 | H56 | 1.081806 |
| C29 | C31 | 1.384745 |
| C30 | C31 | 1.387175 |
| C30 | H57 | 1.081980 |
| C31 | H58 | 1.080829 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02867377 | Eh |
| Nuclear Repulsion | 3062.62140773 | Eh |
| Electronic Energy | -4458.65008151 | Eh |
| One Electron Energy | -7989.20986984 | Eh |
| Two Electron Energy | 3530.55978833 | Eh |
| Potential Energy | -2786.13861975 | Eh |
| Kinetic Energy | 1390.10994598 | Eh |
| Virial Ratio | 2.00425774 | |
| Dispersion correction | -0.033464581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.52652 | -26.07630 | 0.45022 |
| y | -3.80075 | 3.34848 | -0.45228 |
| z | -3.14641 | 3.88438 | 0.73797 |
| μ [Debye] | 2.47985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02867377 | Eh |
| Final Single Point Energy | -1396.06213835 | |
| Nuclear Repulsion | 3062.62140773 | Eh |
| Dispersion correction | -0.033464581 | Eh |
Report data
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