GENERAL INFO
| Title: | Fenpyroximate_Z_CONF48_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346209 |
| 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 | 1.327393 |
| O1 | C8 | 1.449695 |
| O2 | C26 | 1.375982 |
| O2 | C15 | 1.335546 |
| O3 | N7 | 1.369300 |
| O3 | C22 | 1.403353 |
| O4 | C12 | 1.204204 |
| N5 | C15 | 1.341755 |
| N5 | N6 | 1.337699 |
| N5 | C25 | 1.439651 |
| N6 | C16 | 1.313605 |
| N7 | C24 | 1.270442 |
| C8 | C9 | 1.524309 |
| C8 | C10 | 1.524759 |
| C8 | C11 | 1.524665 |
| C9 | H34 | 1.090645 |
| C9 | H33 | 1.090891 |
| C9 | H32 | 1.089907 |
| C10 | H35 | 1.091273 |
| C10 | H37 | 1.087219 |
| C10 | H36 | 1.091086 |
| C11 | H38 | 1.090839 |
| C11 | H40 | 1.087089 |
| C11 | H39 | 1.091076 |
| C12 | C13 | 1.487180 |
| C13 | C18 | 1.392549 |
| C13 | C19 | 1.391378 |
| C14 | C16 | 1.416439 |
| C14 | C24 | 1.440747 |
| C14 | C15 | 1.384122 |
| C16 | C23 | 1.488553 |
| C17 | C20 | 1.391477 |
| C17 | C21 | 1.388547 |
| C17 | C22 | 1.505957 |
| C18 | H41 | 1.081512 |
| C18 | C20 | 1.380840 |
| C19 | C21 | 1.385717 |
| C19 | H42 | 1.081128 |
| C20 | H43 | 1.084073 |
| C21 | H44 | 1.081502 |
| C22 | H46 | 1.094758 |
| C22 | H45 | 1.093736 |
| C23 | H48 | 1.091091 |
| C23 | H47 | 1.091183 |
| C23 | H49 | 1.088017 |
| C24 | H50 | 1.090695 |
| C25 | H52 | 1.085909 |
| C25 | H53 | 1.090185 |
| C25 | H51 | 1.086887 |
| C26 | C28 | 1.384168 |
| C26 | C27 | 1.385242 |
| C27 | H54 | 1.081972 |
| C27 | C29 | 1.384483 |
| C28 | C30 | 1.387374 |
| C28 | H55 | 1.082492 |
| C29 | C31 | 1.386886 |
| C29 | H56 | 1.081908 |
| C30 | H57 | 1.081876 |
| C30 | C31 | 1.384732 |
| C31 | H58 | 1.080744 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02853032 | Eh |
| Nuclear Repulsion | 3065.61435106 | Eh |
| Electronic Energy | -4461.64288138 | Eh |
| One Electron Energy | -7995.14770568 | Eh |
| Two Electron Energy | 3533.50482430 | Eh |
| Potential Energy | -2786.13331649 | Eh |
| Kinetic Energy | 1390.10478617 | Eh |
| Virial Ratio | 2.00426137 | |
| Dispersion correction | -0.033300512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.56952 | -22.61339 | -0.04387 |
| y | -9.24769 | 8.83711 | -0.41058 |
| z | -9.47270 | 9.06211 | -0.41059 |
| μ [Debye] | 1.48012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02853032 | Eh |
| Final Single Point Energy | -1396.06183083 | |
| Nuclear Repulsion | 3065.61435106 | Eh |
| Dispersion correction | -0.033300512 | Eh |
Report data
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