GENERAL INFO
| Title: | Fenpyroximate_Z_CONF171_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346224 |
| 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 | 1.328510 |
| O1 | C8 | 1.448111 |
| O2 | C15 | 1.340098 |
| O2 | C26 | 1.370327 |
| O3 | N7 | 1.363642 |
| O3 | C22 | 1.415197 |
| O4 | C12 | 1.203504 |
| N5 | C15 | 1.342331 |
| N5 | N6 | 1.335161 |
| N5 | C25 | 1.439816 |
| N6 | C16 | 1.315736 |
| N7 | C24 | 1.270196 |
| C8 | C9 | 1.524953 |
| C8 | C10 | 1.524643 |
| C8 | C11 | 1.524254 |
| C9 | H32 | 1.091067 |
| C9 | H34 | 1.091065 |
| C9 | H33 | 1.086799 |
| C10 | H36 | 1.090973 |
| C10 | H35 | 1.090919 |
| C10 | H37 | 1.087334 |
| C11 | H39 | 1.089804 |
| C11 | H40 | 1.090902 |
| C11 | H38 | 1.091307 |
| C12 | C13 | 1.488022 |
| C13 | C19 | 1.392354 |
| C13 | C18 | 1.391275 |
| C14 | C15 | 1.379562 |
| C14 | C16 | 1.416601 |
| C14 | C24 | 1.443986 |
| C16 | C23 | 1.488886 |
| C17 | C21 | 1.391889 |
| C17 | C20 | 1.389470 |
| C17 | C22 | 1.502705 |
| C18 | H41 | 1.079177 |
| C18 | C20 | 1.384321 |
| C19 | H42 | 1.081490 |
| C19 | C21 | 1.382849 |
| C20 | H43 | 1.082157 |
| C21 | H44 | 1.083441 |
| C22 | H45 | 1.093990 |
| C22 | H46 | 1.091299 |
| C23 | H47 | 1.091085 |
| C23 | H48 | 1.088030 |
| C23 | H49 | 1.090956 |
| C24 | H50 | 1.090475 |
| C25 | H51 | 1.087782 |
| C25 | H53 | 1.090571 |
| C25 | H52 | 1.085442 |
| C26 | C27 | 1.386706 |
| C26 | C28 | 1.387941 |
| C27 | H54 | 1.082247 |
| C27 | C29 | 1.387538 |
| C28 | H55 | 1.082188 |
| C28 | C30 | 1.385268 |
| C29 | C31 | 1.385729 |
| C29 | H56 | 1.081896 |
| C30 | H57 | 1.082050 |
| C30 | C31 | 1.388194 |
| C31 | H58 | 1.081791 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02830129 | Eh |
| Nuclear Repulsion | 3069.40164817 | Eh |
| Electronic Energy | -4465.42994946 | Eh |
| One Electron Energy | -8002.41836791 | Eh |
| Two Electron Energy | 3536.98841845 | Eh |
| Potential Energy | -2786.13706580 | Eh |
| Kinetic Energy | 1390.10876451 | Eh |
| Virial Ratio | 2.00425833 | |
| Dispersion correction | -0.032527659 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.93860 | -20.98116 | -0.04256 |
| y | -12.59965 | 11.40489 | -1.19476 |
| z | 6.25135 | -6.64056 | -0.38921 |
| μ [Debye] | 3.19574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02830129 | Eh |
| Final Single Point Energy | -1396.06082895 | |
| Nuclear Repulsion | 3069.40164817 | Eh |
| Dispersion correction | -0.032527659 | Eh |
Report data
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