GENERAL INFO
| Title: | Fenpyroximate_Z_CONF93_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346196 |
| 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 | 1.448462 |
| O1 | C12 | 1.328544 |
| O2 | C15 | 1.337100 |
| O2 | C26 | 1.376608 |
| O3 | C22 | 1.403653 |
| O3 | N7 | 1.371520 |
| O4 | C12 | 1.204386 |
| N5 | C15 | 1.342148 |
| N5 | N6 | 1.336939 |
| N5 | C25 | 1.439680 |
| N6 | C16 | 1.315054 |
| N7 | C24 | 1.270059 |
| C8 | C11 | 1.523920 |
| C8 | C10 | 1.524939 |
| C8 | C9 | 1.524758 |
| C9 | H32 | 1.090969 |
| C9 | H34 | 1.087053 |
| C9 | H33 | 1.090931 |
| C10 | H37 | 1.087003 |
| C10 | H36 | 1.091481 |
| C10 | H35 | 1.090758 |
| C11 | H38 | 1.090623 |
| C11 | H39 | 1.089782 |
| C11 | H40 | 1.090886 |
| C12 | C13 | 1.485009 |
| C13 | C18 | 1.391462 |
| C13 | C19 | 1.391672 |
| C14 | C15 | 1.381045 |
| C14 | C24 | 1.441665 |
| C14 | C16 | 1.415465 |
| C16 | C23 | 1.488159 |
| C17 | C20 | 1.390876 |
| C17 | C21 | 1.389045 |
| C17 | C22 | 1.504589 |
| C18 | C20 | 1.381826 |
| C18 | H41 | 1.081637 |
| C19 | C21 | 1.383305 |
| C19 | H42 | 1.080448 |
| C20 | H43 | 1.084021 |
| C21 | H44 | 1.081215 |
| C22 | H46 | 1.093525 |
| C22 | H45 | 1.095583 |
| C23 | H48 | 1.091290 |
| C23 | H49 | 1.090973 |
| C23 | H47 | 1.087945 |
| C24 | H50 | 1.090633 |
| C25 | H52 | 1.089958 |
| C25 | H51 | 1.086673 |
| C25 | H53 | 1.086151 |
| C26 | C28 | 1.386412 |
| C26 | C27 | 1.385365 |
| C27 | C29 | 1.388699 |
| C27 | H54 | 1.082565 |
| C28 | H55 | 1.081513 |
| C28 | C30 | 1.383214 |
| C29 | H56 | 1.082172 |
| C29 | C31 | 1.384019 |
| C30 | H57 | 1.081653 |
| C30 | C31 | 1.388366 |
| C31 | H58 | 1.081696 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02841317 | Eh |
| Nuclear Repulsion | 3101.02318745 | Eh |
| Electronic Energy | -4497.05160062 | Eh |
| One Electron Energy | -8065.91301128 | Eh |
| Two Electron Energy | 3568.86141065 | Eh |
| Potential Energy | -2786.14417505 | Eh |
| Kinetic Energy | 1390.11576188 | Eh |
| Virial Ratio | 2.00425335 | |
| Dispersion correction | -0.034321143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.08354 | -21.11108 | -0.02754 |
| y | -7.43699 | 7.13664 | -0.30035 |
| z | 10.99932 | -10.32225 | 0.67707 |
| μ [Debye] | 1.88400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02841317 | Eh |
| Final Single Point Energy | -1396.06273432 | |
| Nuclear Repulsion | 3101.02318745 | Eh |
| Dispersion correction | -0.034321143 | Eh |
Report data
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