GENERAL INFO
| Title: | Fenpyroximate_Z_CONF38_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346214 |
| 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 | 1.449992 |
| O1 | C12 | 1.327989 |
| O2 | C15 | 1.335981 |
| O2 | C26 | 1.376320 |
| O3 | C22 | 1.403310 |
| O3 | N7 | 1.369729 |
| O4 | C12 | 1.204121 |
| N5 | C15 | 1.342088 |
| N5 | C25 | 1.439498 |
| N5 | N6 | 1.337766 |
| N6 | C16 | 1.313955 |
| N7 | C24 | 1.270246 |
| C8 | C9 | 1.524750 |
| C8 | C11 | 1.524315 |
| C8 | C10 | 1.524544 |
| C9 | H32 | 1.091316 |
| C9 | H34 | 1.087108 |
| C9 | H33 | 1.091026 |
| C10 | H37 | 1.087110 |
| C10 | H36 | 1.090941 |
| C10 | H35 | 1.091005 |
| C11 | H39 | 1.090021 |
| C11 | H38 | 1.090804 |
| C11 | H40 | 1.090698 |
| C12 | C13 | 1.486603 |
| C13 | C19 | 1.393152 |
| C13 | C18 | 1.390506 |
| C14 | C15 | 1.383757 |
| C14 | C24 | 1.441055 |
| C14 | C16 | 1.415964 |
| C16 | C23 | 1.488684 |
| C17 | C20 | 1.388563 |
| C17 | C21 | 1.391429 |
| C17 | C22 | 1.506003 |
| C18 | C20 | 1.383972 |
| C18 | H41 | 1.081717 |
| C19 | C21 | 1.381850 |
| C19 | H42 | 1.080792 |
| C20 | H43 | 1.080910 |
| C21 | H44 | 1.084091 |
| C22 | H46 | 1.093483 |
| C22 | H45 | 1.095136 |
| C23 | H47 | 1.090995 |
| C23 | H48 | 1.087871 |
| C23 | H49 | 1.091085 |
| C24 | H50 | 1.090704 |
| C25 | H51 | 1.086031 |
| C25 | H53 | 1.090005 |
| C25 | H52 | 1.086605 |
| C26 | C27 | 1.385612 |
| C26 | C28 | 1.384161 |
| C27 | H54 | 1.081937 |
| C27 | C29 | 1.384350 |
| C28 | H55 | 1.082509 |
| C28 | C30 | 1.387778 |
| C29 | C31 | 1.387499 |
| C29 | H56 | 1.082072 |
| C30 | C31 | 1.384647 |
| C30 | H57 | 1.081774 |
| C31 | H58 | 1.080997 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02888333 | Eh |
| Nuclear Repulsion | 3066.07281843 | Eh |
| Electronic Energy | -4462.10170176 | Eh |
| One Electron Energy | -7996.09473551 | Eh |
| Two Electron Energy | 3533.99303375 | Eh |
| Potential Energy | -2786.13376721 | Eh |
| Kinetic Energy | 1390.10488388 | Eh |
| Virial Ratio | 2.00426155 | |
| Dispersion correction | -0.033505806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.32494 | -25.85009 | 0.47485 |
| y | -5.16776 | 4.89442 | -0.27335 |
| z | 2.90149 | -3.73462 | -0.83313 |
| μ [Debye] | 2.53455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02888333 | Eh |
| Final Single Point Energy | -1396.06238913 | |
| Nuclear Repulsion | 3066.07281843 | Eh |
| Dispersion correction | -0.033505806 | Eh |
Report data
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