GENERAL INFO
| Title: | Fenpyroximate_Z_CONF41_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346212 |
| 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 | 1.449543 |
| O1 | C12 | 1.328329 |
| O2 | C15 | 1.335866 |
| O2 | C26 | 1.375766 |
| O3 | N7 | 1.369370 |
| O3 | C22 | 1.403850 |
| O4 | C12 | 1.203872 |
| N5 | C15 | 1.341875 |
| N5 | C25 | 1.439633 |
| N5 | N6 | 1.337443 |
| N6 | C16 | 1.314272 |
| N7 | C24 | 1.270275 |
| C8 | C9 | 1.524600 |
| C8 | C10 | 1.524149 |
| C8 | C11 | 1.524569 |
| C9 | H32 | 1.090989 |
| C9 | H34 | 1.086942 |
| C9 | H33 | 1.091253 |
| C10 | H36 | 1.090698 |
| C10 | H37 | 1.090740 |
| C10 | H35 | 1.089857 |
| C11 | H40 | 1.087154 |
| C11 | H39 | 1.090979 |
| C11 | H38 | 1.090877 |
| C12 | C13 | 1.486085 |
| C13 | C18 | 1.392164 |
| C13 | C19 | 1.391059 |
| C14 | C15 | 1.383600 |
| C14 | C24 | 1.441280 |
| C14 | C16 | 1.416100 |
| C16 | C23 | 1.488779 |
| C17 | C21 | 1.389406 |
| C17 | C20 | 1.390336 |
| C17 | C22 | 1.505757 |
| C18 | C20 | 1.382516 |
| C18 | H41 | 1.080820 |
| C19 | C21 | 1.383211 |
| C19 | H42 | 1.081677 |
| C20 | H43 | 1.083904 |
| C21 | H44 | 1.081255 |
| C22 | H46 | 1.095028 |
| C22 | H45 | 1.093499 |
| C23 | H47 | 1.091032 |
| C23 | H49 | 1.087956 |
| C23 | H48 | 1.091064 |
| C24 | H50 | 1.090656 |
| C25 | H53 | 1.086750 |
| C25 | H51 | 1.085938 |
| C25 | H52 | 1.090075 |
| C26 | C28 | 1.385945 |
| C26 | C27 | 1.384161 |
| C27 | H54 | 1.082338 |
| C27 | C29 | 1.387764 |
| C28 | H55 | 1.081976 |
| C28 | C30 | 1.384134 |
| C29 | H56 | 1.081743 |
| C29 | C31 | 1.384533 |
| C30 | C31 | 1.387455 |
| C30 | H57 | 1.082065 |
| C31 | H58 | 1.081105 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02876960 | Eh |
| Nuclear Repulsion | 3074.34470455 | Eh |
| Electronic Energy | -4470.37347415 | Eh |
| One Electron Energy | -8012.64046639 | Eh |
| Two Electron Energy | 3542.26699224 | Eh |
| Potential Energy | -2786.14026402 | Eh |
| Kinetic Energy | 1390.11149442 | Eh |
| Virial Ratio | 2.00425669 | |
| Dispersion correction | -0.033640748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.60897 | -25.20219 | 0.40678 |
| y | -6.68108 | 6.34811 | -0.33297 |
| z | -1.63639 | 2.49081 | 0.85443 |
| μ [Debye] | 2.54990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.0287696 | Eh |
| Final Single Point Energy | -1396.06241034 | |
| Nuclear Repulsion | 3074.34470455 | Eh |
| Dispersion correction | -0.033640748 | Eh |
Report data
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