GENERAL INFO
| Title: | Fenpyroximate_Z_CONF167_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346227 |
| 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 | 1.328247 |
| O1 | C8 | 1.448899 |
| O2 | C26 | 1.374187 |
| O2 | C15 | 1.339952 |
| O3 | C22 | 1.412845 |
| O3 | N7 | 1.365139 |
| O4 | C12 | 1.203919 |
| N5 | N6 | 1.335192 |
| N5 | C25 | 1.439965 |
| N5 | C15 | 1.342228 |
| N6 | C16 | 1.315502 |
| N7 | C24 | 1.269438 |
| C8 | C10 | 1.525100 |
| C8 | C9 | 1.523862 |
| C8 | C11 | 1.525138 |
| C9 | H33 | 1.091152 |
| C9 | H34 | 1.090588 |
| C9 | H32 | 1.089703 |
| C10 | H37 | 1.087026 |
| C10 | H36 | 1.090818 |
| C10 | H35 | 1.091636 |
| C11 | H40 | 1.086796 |
| C11 | H38 | 1.090864 |
| C11 | H39 | 1.090830 |
| C12 | C13 | 1.487104 |
| C13 | C19 | 1.390890 |
| C13 | C18 | 1.393284 |
| C14 | C16 | 1.416263 |
| C14 | C24 | 1.443407 |
| C14 | C15 | 1.380569 |
| C16 | C23 | 1.488751 |
| C17 | C22 | 1.502752 |
| C17 | C20 | 1.391726 |
| C17 | C21 | 1.387914 |
| C18 | C20 | 1.381366 |
| C18 | H41 | 1.081455 |
| C19 | C21 | 1.384800 |
| C19 | H42 | 1.079801 |
| C20 | H43 | 1.083338 |
| C21 | H44 | 1.082623 |
| C22 | H46 | 1.091817 |
| C22 | H45 | 1.094614 |
| C23 | H49 | 1.091168 |
| C23 | H47 | 1.091031 |
| C23 | H48 | 1.088061 |
| C24 | H50 | 1.090660 |
| C25 | H51 | 1.088075 |
| C25 | H52 | 1.085312 |
| C25 | H53 | 1.090334 |
| C26 | C28 | 1.387140 |
| C26 | C27 | 1.386264 |
| C27 | H54 | 1.081638 |
| C27 | C29 | 1.386725 |
| C28 | H55 | 1.082269 |
| C28 | C30 | 1.385568 |
| C29 | H56 | 1.081815 |
| C29 | C31 | 1.385688 |
| C30 | C31 | 1.387122 |
| C30 | H57 | 1.082288 |
| C31 | H58 | 1.081051 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02730061 | Eh |
| Nuclear Repulsion | 3116.39602739 | Eh |
| Electronic Energy | -4512.42332800 | Eh |
| One Electron Energy | -8096.57648961 | Eh |
| Two Electron Energy | 3584.15316162 | Eh |
| Potential Energy | -2786.14310903 | Eh |
| Kinetic Energy | 1390.11580842 | Eh |
| Virial Ratio | 2.00425252 | |
| Dispersion correction | -0.034567081 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.36825 | -21.18321 | 0.18504 |
| y | -12.01755 | 11.07683 | -0.94072 |
| z | 3.72754 | -4.25575 | -0.52821 |
| μ [Debye] | 2.78230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02730061 | Eh |
| Final Single Point Energy | -1396.06186769 | |
| Nuclear Repulsion | 3116.39602739 | Eh |
| Dispersion correction | -0.034567081 | Eh |
Report data
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