GENERAL INFO
| Title: | Fenpyroximate_Z_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346202 |
| 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 | 1.327987 |
| O1 | C8 | 1.449070 |
| O2 | C15 | 1.336446 |
| O2 | C26 | 1.374511 |
| O3 | N7 | 1.368861 |
| O3 | C22 | 1.404465 |
| O4 | C12 | 1.203754 |
| N5 | C25 | 1.439677 |
| N5 | N6 | 1.337254 |
| N5 | C15 | 1.341627 |
| N6 | C16 | 1.314689 |
| N7 | C24 | 1.269824 |
| C8 | C9 | 1.524617 |
| C8 | C10 | 1.524739 |
| C8 | C11 | 1.524503 |
| C9 | H34 | 1.090793 |
| C9 | H32 | 1.090799 |
| C9 | H33 | 1.087089 |
| C10 | H36 | 1.087137 |
| C10 | H37 | 1.090778 |
| C10 | H35 | 1.091127 |
| C11 | H40 | 1.090769 |
| C11 | H39 | 1.089748 |
| C11 | H38 | 1.090644 |
| C12 | C13 | 1.487417 |
| C13 | C18 | 1.391978 |
| C13 | C19 | 1.392517 |
| C14 | C16 | 1.415304 |
| C14 | C24 | 1.441701 |
| C14 | C15 | 1.382910 |
| C16 | C23 | 1.488434 |
| C17 | C21 | 1.389944 |
| C17 | C20 | 1.389822 |
| C17 | C22 | 1.505682 |
| C18 | C20 | 1.383784 |
| C18 | H41 | 1.081677 |
| C19 | H42 | 1.080764 |
| C19 | C21 | 1.382808 |
| C20 | H43 | 1.081054 |
| C21 | H44 | 1.083796 |
| C22 | H46 | 1.096200 |
| C22 | H45 | 1.093259 |
| C23 | H48 | 1.090688 |
| C23 | H49 | 1.091160 |
| C23 | H47 | 1.087775 |
| C24 | H50 | 1.090682 |
| C25 | H52 | 1.087258 |
| C25 | H53 | 1.090018 |
| C25 | H51 | 1.085664 |
| C26 | C27 | 1.385404 |
| C26 | C28 | 1.385158 |
| C27 | H54 | 1.081920 |
| C27 | C29 | 1.384012 |
| C28 | H55 | 1.082509 |
| C28 | C30 | 1.387272 |
| C29 | H56 | 1.081624 |
| C29 | C31 | 1.388100 |
| C30 | C31 | 1.386033 |
| C30 | H57 | 1.082106 |
| C31 | H58 | 1.081610 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02799559 | Eh |
| Nuclear Repulsion | 3065.31405214 | Eh |
| Electronic Energy | -4461.34204773 | Eh |
| One Electron Energy | -7994.59685168 | Eh |
| Two Electron Energy | 3533.25480395 | Eh |
| Potential Energy | -2786.13510392 | Eh |
| Kinetic Energy | 1390.10710833 | Eh |
| Virial Ratio | 2.00425930 | |
| Dispersion correction | -0.032596133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.80773 | -22.50247 | 0.30526 |
| y | -5.77704 | 5.88455 | 0.10751 |
| z | 4.31856 | -3.27295 | 1.04560 |
| μ [Debye] | 2.78210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02799559 | Eh |
| Final Single Point Energy | -1396.06059172 | |
| Nuclear Repulsion | 3065.31405214 | Eh |
| Dispersion correction | -0.032596133 | Eh |
Report data
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