GENERAL INFO
| Title: | Fenpyroximate_Z_CONF104_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346229 |
| 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 | 1.329517 |
| O1 | C8 | 1.448815 |
| O2 | C15 | 1.337437 |
| O2 | C26 | 1.375111 |
| O3 | C22 | 1.404680 |
| O3 | N7 | 1.370112 |
| O4 | C12 | 1.204219 |
| N5 | C15 | 1.342291 |
| N5 | N6 | 1.336603 |
| N5 | C25 | 1.439962 |
| N6 | C16 | 1.315243 |
| N7 | C24 | 1.269786 |
| C8 | C9 | 1.524643 |
| C8 | C10 | 1.524061 |
| C8 | C11 | 1.525822 |
| C9 | H33 | 1.087333 |
| C9 | H32 | 1.090926 |
| C9 | H34 | 1.091025 |
| C10 | H36 | 1.090463 |
| C10 | H37 | 1.089577 |
| C10 | H35 | 1.090615 |
| C11 | H39 | 1.091927 |
| C11 | H38 | 1.090776 |
| C11 | H40 | 1.087317 |
| C12 | C13 | 1.484947 |
| C13 | C19 | 1.391535 |
| C13 | C18 | 1.390964 |
| C14 | C15 | 1.380725 |
| C14 | C24 | 1.442470 |
| C14 | C16 | 1.415651 |
| C16 | C23 | 1.488496 |
| C17 | C20 | 1.389301 |
| C17 | C21 | 1.390446 |
| C17 | C22 | 1.504702 |
| C18 | H41 | 1.080780 |
| C18 | C20 | 1.383596 |
| C19 | C21 | 1.381813 |
| C19 | H42 | 1.081177 |
| C20 | H43 | 1.083810 |
| C21 | H44 | 1.081486 |
| C22 | H46 | 1.093327 |
| C22 | H45 | 1.095801 |
| C23 | H48 | 1.091309 |
| C23 | H49 | 1.090932 |
| C23 | H47 | 1.087951 |
| C24 | H50 | 1.090769 |
| C25 | H53 | 1.089987 |
| C25 | H52 | 1.087162 |
| C25 | H51 | 1.085758 |
| C26 | C28 | 1.386643 |
| C26 | C27 | 1.385593 |
| C27 | C29 | 1.388670 |
| C27 | H54 | 1.082421 |
| C28 | H55 | 1.081461 |
| C28 | C30 | 1.383090 |
| C29 | H56 | 1.081906 |
| C29 | C31 | 1.384123 |
| C30 | H57 | 1.082030 |
| C30 | C31 | 1.388292 |
| C31 | H58 | 1.081573 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02791885 | Eh |
| Nuclear Repulsion | 3112.37305307 | Eh |
| Electronic Energy | -4508.40097192 | Eh |
| One Electron Energy | -8088.70678849 | Eh |
| Two Electron Energy | 3580.30581658 | Eh |
| Potential Energy | -2786.14097443 | Eh |
| Kinetic Energy | 1390.11305558 | Eh |
| Virial Ratio | 2.00425495 | |
| Dispersion correction | -0.034803072 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.92938 | -21.63078 | 0.29861 |
| y | -9.63469 | 9.12817 | -0.50652 |
| z | -0.00861 | -0.60992 | -0.61853 |
| μ [Debye] | 2.16918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02791885 | Eh |
| Final Single Point Energy | -1396.06272192 | |
| Nuclear Repulsion | 3112.37305307 | Eh |
| Dispersion correction | -0.034803072 | Eh |
Report data
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