GENERAL INFO
| Title: | Fenpyroximate_Z_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346221 |
| 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 | 1.449681 |
| O1 | C12 | 1.327120 |
| O2 | C26 | 1.376121 |
| O2 | C15 | 1.335558 |
| O3 | N7 | 1.369479 |
| O3 | C22 | 1.403392 |
| O4 | C12 | 1.204209 |
| N5 | C15 | 1.341827 |
| N5 | N6 | 1.337784 |
| N5 | C25 | 1.439679 |
| N6 | C16 | 1.313886 |
| N7 | C24 | 1.270264 |
| C8 | C9 | 1.524372 |
| C8 | C10 | 1.524109 |
| C8 | C11 | 1.524863 |
| C9 | H33 | 1.091154 |
| C9 | H34 | 1.086949 |
| C9 | H32 | 1.090992 |
| C10 | H35 | 1.089887 |
| C10 | H37 | 1.090593 |
| C10 | H36 | 1.090746 |
| C11 | H40 | 1.091010 |
| C11 | H38 | 1.091164 |
| C11 | H39 | 1.086860 |
| C12 | C13 | 1.487085 |
| C13 | C19 | 1.392498 |
| C13 | C18 | 1.391283 |
| C14 | C16 | 1.416317 |
| C14 | C24 | 1.440554 |
| C14 | C15 | 1.384180 |
| C16 | C23 | 1.488640 |
| C17 | C21 | 1.391448 |
| C17 | C20 | 1.388725 |
| C17 | C22 | 1.506236 |
| C18 | C20 | 1.385545 |
| C18 | H41 | 1.081104 |
| C19 | H42 | 1.081519 |
| C19 | C21 | 1.380827 |
| C20 | H43 | 1.081218 |
| C21 | H44 | 1.083962 |
| C22 | H46 | 1.094960 |
| C22 | H45 | 1.093586 |
| C23 | H48 | 1.091122 |
| C23 | H47 | 1.091204 |
| C23 | H49 | 1.088036 |
| C24 | H50 | 1.090779 |
| C25 | H53 | 1.090118 |
| C25 | H51 | 1.086734 |
| C25 | H52 | 1.085972 |
| C26 | C27 | 1.384041 |
| C26 | C28 | 1.385370 |
| C27 | C29 | 1.387592 |
| C27 | H54 | 1.082433 |
| C28 | H55 | 1.082009 |
| C28 | C30 | 1.384493 |
| C29 | H56 | 1.081701 |
| C29 | C31 | 1.384839 |
| C30 | H57 | 1.081989 |
| C30 | C31 | 1.387258 |
| C31 | H58 | 1.080880 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02877364 | Eh |
| Nuclear Repulsion | 3068.35228986 | Eh |
| Electronic Energy | -4464.38106350 | Eh |
| One Electron Energy | -8000.60177860 | Eh |
| Two Electron Energy | 3536.22071510 | Eh |
| Potential Energy | -2786.13441823 | Eh |
| Kinetic Energy | 1390.10564459 | Eh |
| Virial Ratio | 2.00426092 | |
| Dispersion correction | -0.033290160 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.69974 | -22.76137 | -0.06163 |
| y | -9.00505 | 8.61013 | -0.39491 |
| z | -10.11938 | 9.72532 | -0.39407 |
| μ [Debye] | 1.42668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02877364 | Eh |
| Final Single Point Energy | -1396.0620638 | |
| Nuclear Repulsion | 3068.35228986 | Eh |
| Dispersion correction | -0.033290160 | Eh |
Report data
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