GENERAL INFO
| Title: | Fenpyroximate_Z_CONF86_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346199 |
| 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 | 1.326467 |
| O1 | C8 | 1.449597 |
| O2 | C26 | 1.375669 |
| O2 | C15 | 1.336517 |
| O3 | C22 | 1.405363 |
| O3 | N7 | 1.368511 |
| O4 | C12 | 1.204007 |
| N5 | C25 | 1.439616 |
| N5 | N6 | 1.337672 |
| N5 | C15 | 1.341685 |
| N6 | C16 | 1.314611 |
| N7 | C24 | 1.269756 |
| C8 | C11 | 1.524092 |
| C8 | C10 | 1.524894 |
| C8 | C9 | 1.524298 |
| C9 | H34 | 1.090909 |
| C9 | H33 | 1.087166 |
| C9 | H32 | 1.090928 |
| C10 | H36 | 1.091090 |
| C10 | H37 | 1.087087 |
| C10 | H35 | 1.090917 |
| C11 | H39 | 1.089863 |
| C11 | H40 | 1.090797 |
| C11 | H38 | 1.090659 |
| C12 | C13 | 1.487271 |
| C13 | C19 | 1.392440 |
| C13 | C18 | 1.391980 |
| C14 | C15 | 1.383527 |
| C14 | C16 | 1.415317 |
| C14 | C24 | 1.442097 |
| C16 | C23 | 1.488475 |
| C17 | C20 | 1.388733 |
| C17 | C21 | 1.391061 |
| C17 | C22 | 1.505333 |
| C18 | C20 | 1.385286 |
| C18 | H41 | 1.080790 |
| C19 | H42 | 1.081693 |
| C19 | C21 | 1.381189 |
| C20 | H43 | 1.081025 |
| C21 | H44 | 1.083867 |
| C22 | H46 | 1.093214 |
| C22 | H45 | 1.096150 |
| C23 | H48 | 1.091191 |
| C23 | H49 | 1.091018 |
| C23 | H47 | 1.087987 |
| C24 | H50 | 1.090672 |
| C25 | H53 | 1.090061 |
| C25 | H51 | 1.087164 |
| C25 | H52 | 1.085784 |
| C26 | C27 | 1.384501 |
| C26 | C28 | 1.385103 |
| C27 | C29 | 1.384382 |
| C27 | H54 | 1.081961 |
| C28 | H55 | 1.082639 |
| C28 | C30 | 1.386887 |
| C29 | H56 | 1.081566 |
| C29 | C31 | 1.387756 |
| C30 | H57 | 1.082066 |
| C30 | C31 | 1.386511 |
| C31 | H58 | 1.081615 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02817950 | Eh |
| Nuclear Repulsion | 3055.49052010 | Eh |
| Electronic Energy | -4451.51869960 | Eh |
| One Electron Energy | -7974.90261642 | Eh |
| Two Electron Energy | 3523.38391682 | Eh |
| Potential Energy | -2786.13885333 | Eh |
| Kinetic Energy | 1390.11067383 | Eh |
| Virial Ratio | 2.00425686 | |
| Dispersion correction | -0.032215373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.67266 | -17.99112 | -0.31846 |
| y | -4.99889 | 4.85718 | -0.14171 |
| z | 10.66376 | -10.35731 | 0.30645 |
| μ [Debye] | 1.17971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.0281795 | Eh |
| Final Single Point Energy | -1396.06039487 | |
| Nuclear Repulsion | 3055.4905201 | Eh |
| Dispersion correction | -0.032215373 | Eh |
Report data
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