GENERAL INFO
| Title: | Fenpyroximate_Z_CONF88_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346198 |
| 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 | 1.448808 |
| O1 | C12 | 1.328873 |
| O2 | C15 | 1.336987 |
| O2 | C26 | 1.376787 |
| O3 | C22 | 1.403354 |
| O3 | N7 | 1.370947 |
| O4 | C12 | 1.204302 |
| N5 | C15 | 1.342154 |
| N5 | N6 | 1.337100 |
| N5 | C25 | 1.439544 |
| N6 | C16 | 1.315013 |
| N7 | C24 | 1.270169 |
| C8 | C11 | 1.523892 |
| C8 | C10 | 1.524732 |
| C8 | C9 | 1.524776 |
| C9 | H32 | 1.091032 |
| C9 | H34 | 1.087135 |
| C9 | H33 | 1.090887 |
| C10 | H37 | 1.087016 |
| C10 | H36 | 1.091426 |
| C10 | H35 | 1.090848 |
| C11 | H39 | 1.090669 |
| C11 | H40 | 1.089835 |
| C11 | H38 | 1.090856 |
| C12 | C13 | 1.485130 |
| C13 | C18 | 1.391689 |
| C13 | C19 | 1.391473 |
| C14 | C15 | 1.381154 |
| C14 | C24 | 1.441547 |
| C14 | C16 | 1.415427 |
| C16 | C23 | 1.488301 |
| C17 | C20 | 1.391141 |
| C17 | C21 | 1.388696 |
| C17 | C22 | 1.504671 |
| C18 | C20 | 1.381596 |
| C18 | H41 | 1.081640 |
| C19 | C21 | 1.383643 |
| C19 | H42 | 1.080502 |
| C20 | H43 | 1.084042 |
| C21 | H44 | 1.081140 |
| C22 | H46 | 1.093494 |
| C22 | H45 | 1.095548 |
| C23 | H47 | 1.091305 |
| C23 | H48 | 1.091004 |
| C23 | H49 | 1.087945 |
| C24 | H50 | 1.090694 |
| C25 | H53 | 1.089914 |
| C25 | H52 | 1.086555 |
| C25 | H51 | 1.086263 |
| C26 | C28 | 1.386213 |
| C26 | C27 | 1.385351 |
| C27 | C29 | 1.388631 |
| C27 | H54 | 1.082608 |
| C28 | H55 | 1.081545 |
| C28 | C30 | 1.383233 |
| C29 | H56 | 1.082187 |
| C29 | C31 | 1.384114 |
| C30 | H57 | 1.081557 |
| C30 | C31 | 1.388200 |
| C31 | H58 | 1.081678 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02840831 | Eh |
| Nuclear Repulsion | 3098.95112590 | Eh |
| Electronic Energy | -4494.97953421 | Eh |
| One Electron Energy | -8061.77048847 | Eh |
| Two Electron Energy | 3566.79095426 | Eh |
| Potential Energy | -2786.14459584 | Eh |
| Kinetic Energy | 1390.11618753 | Eh |
| Virial Ratio | 2.00425304 | |
| Dispersion correction | -0.034289272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.20963 | -21.23936 | -0.02973 |
| y | -7.24548 | 6.94344 | -0.30205 |
| z | 11.12637 | -10.45803 | 0.66834 |
| μ [Debye] | 1.86575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02840831 | Eh |
| Final Single Point Energy | -1396.06269758 | |
| Nuclear Repulsion | 3098.9511259 | Eh |
| Dispersion correction | -0.034289272 | Eh |
Report data
This HTML file
