GENERAL INFO
| Title: | Fenpyroximate_Z_CONF73_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346204 |
| 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 | 1.450013 |
| O1 | C12 | 1.326554 |
| O2 | C26 | 1.376487 |
| O2 | C15 | 1.336439 |
| O3 | N7 | 1.369872 |
| O3 | C22 | 1.404271 |
| O4 | C12 | 1.204009 |
| N5 | C25 | 1.439657 |
| N5 | C15 | 1.341867 |
| N5 | N6 | 1.337988 |
| N6 | C16 | 1.314653 |
| N7 | C24 | 1.269909 |
| C8 | C10 | 1.524315 |
| C8 | C11 | 1.523879 |
| C8 | C9 | 1.524923 |
| C9 | H33 | 1.086840 |
| C9 | H34 | 1.090843 |
| C9 | H32 | 1.090681 |
| C10 | H36 | 1.090830 |
| C10 | H35 | 1.087180 |
| C10 | H37 | 1.090973 |
| C11 | H40 | 1.090615 |
| C11 | H38 | 1.090830 |
| C11 | H39 | 1.089862 |
| C12 | C13 | 1.488119 |
| C13 | C19 | 1.391965 |
| C13 | C18 | 1.392899 |
| C14 | C15 | 1.383253 |
| C14 | C16 | 1.415454 |
| C14 | C24 | 1.441648 |
| C16 | C23 | 1.488924 |
| C17 | C21 | 1.388677 |
| C17 | C20 | 1.391522 |
| C17 | C22 | 1.504999 |
| C18 | H41 | 1.081547 |
| C18 | C20 | 1.381149 |
| C19 | H42 | 1.080944 |
| C19 | C21 | 1.386271 |
| C20 | H43 | 1.083961 |
| C21 | H44 | 1.081219 |
| C22 | H45 | 1.093436 |
| C22 | H46 | 1.095807 |
| C23 | H49 | 1.091449 |
| C23 | H48 | 1.091133 |
| C23 | H47 | 1.087997 |
| C24 | H50 | 1.090758 |
| C25 | H51 | 1.086951 |
| C25 | H53 | 1.086102 |
| C25 | H52 | 1.089993 |
| C26 | C28 | 1.384876 |
| C26 | C27 | 1.384508 |
| C27 | C29 | 1.384489 |
| C27 | H54 | 1.081806 |
| C28 | C30 | 1.387576 |
| C28 | H55 | 1.082730 |
| C29 | H56 | 1.081645 |
| C29 | C31 | 1.388460 |
| C30 | C31 | 1.386120 |
| C30 | H57 | 1.082046 |
| C31 | H58 | 1.081565 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02881106 | Eh |
| Nuclear Repulsion | 3026.15820221 | Eh |
| Electronic Energy | -4422.18701327 | Eh |
| One Electron Energy | -7916.20927542 | Eh |
| Two Electron Energy | 3494.02226215 | Eh |
| Potential Energy | -2786.12546595 | Eh |
| Kinetic Energy | 1390.09665489 | Eh |
| Virial Ratio | 2.00426744 | |
| Dispersion correction | -0.031506827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.96105 | -19.28480 | -0.32375 |
| y | -8.58532 | 8.32456 | -0.26076 |
| z | -6.13111 | 5.94957 | -0.18154 |
| μ [Debye] | 1.15300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02881106 | Eh |
| Final Single Point Energy | -1396.06031789 | |
| Nuclear Repulsion | 3026.15820221 | Eh |
| Dispersion correction | -0.031506827 | Eh |
Report data
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