GENERAL INFO
| Title: | Fenpyroximate_Z_CONF170_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346225 |
| 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 | 1.327350 |
| O1 | C8 | 1.449787 |
| O2 | C15 | 1.339110 |
| O2 | C26 | 1.373694 |
| O3 | N7 | 1.365775 |
| O3 | C22 | 1.414513 |
| O4 | C12 | 1.204702 |
| N5 | C15 | 1.343189 |
| N5 | N6 | 1.335261 |
| N5 | C25 | 1.439760 |
| N6 | C16 | 1.315139 |
| N7 | C24 | 1.269380 |
| C8 | C11 | 1.525052 |
| C8 | C10 | 1.525156 |
| C8 | C9 | 1.524069 |
| C9 | H33 | 1.090613 |
| C9 | H32 | 1.089919 |
| C9 | H34 | 1.090615 |
| C10 | H36 | 1.090924 |
| C10 | H37 | 1.086811 |
| C10 | H35 | 1.090987 |
| C11 | H39 | 1.090909 |
| C11 | H40 | 1.087306 |
| C11 | H38 | 1.091070 |
| C12 | C13 | 1.487806 |
| C13 | C19 | 1.393385 |
| C13 | C18 | 1.390950 |
| C14 | C15 | 1.380360 |
| C14 | C16 | 1.416587 |
| C14 | C24 | 1.443598 |
| C16 | C23 | 1.488641 |
| C17 | C20 | 1.389170 |
| C17 | C21 | 1.391151 |
| C17 | C22 | 1.503233 |
| C18 | C20 | 1.382649 |
| C18 | H41 | 1.080267 |
| C19 | C21 | 1.384211 |
| C19 | H42 | 1.080887 |
| C20 | H43 | 1.082108 |
| C21 | H44 | 1.083569 |
| C22 | H45 | 1.094637 |
| C22 | H46 | 1.091440 |
| C23 | H48 | 1.091038 |
| C23 | H49 | 1.087947 |
| C23 | H47 | 1.091171 |
| C24 | H50 | 1.090685 |
| C25 | H53 | 1.087734 |
| C25 | H52 | 1.090426 |
| C25 | H51 | 1.085529 |
| C26 | C27 | 1.386128 |
| C26 | C28 | 1.387097 |
| C27 | H54 | 1.082340 |
| C27 | C29 | 1.387546 |
| C28 | H55 | 1.082351 |
| C28 | C30 | 1.385975 |
| C29 | C31 | 1.385789 |
| C29 | H56 | 1.081662 |
| C30 | H57 | 1.082197 |
| C30 | C31 | 1.387657 |
| C31 | H58 | 1.080473 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02814850 | Eh |
| Nuclear Repulsion | 3079.50898600 | Eh |
| Electronic Energy | -4475.53713449 | Eh |
| One Electron Energy | -8023.17958371 | Eh |
| Two Electron Energy | 3547.64244921 | Eh |
| Potential Energy | -2786.13449947 | Eh |
| Kinetic Energy | 1390.10635097 | Eh |
| Virial Ratio | 2.00425996 | |
| Dispersion correction | -0.032857178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.16767 | -23.57746 | 0.59021 |
| y | -5.30468 | 5.23726 | -0.06742 |
| z | 10.85456 | -10.50772 | 0.34684 |
| μ [Debye] | 1.74847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.0281485 | Eh |
| Final Single Point Energy | -1396.06100568 | |
| Nuclear Repulsion | 3079.508986 | Eh |
| Dispersion correction | -0.032857178 | Eh |
Report data
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