GENERAL INFO
| Title: | Fenpyroximate_Z_CONF71_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346205 |
| 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 | 1.449184 |
| O1 | C12 | 1.326666 |
| O2 | C26 | 1.375261 |
| O2 | C15 | 1.335761 |
| O3 | C22 | 1.404898 |
| O3 | N7 | 1.368961 |
| O4 | C12 | 1.204129 |
| N5 | C25 | 1.439788 |
| N5 | N6 | 1.337745 |
| N5 | C15 | 1.341474 |
| N6 | C16 | 1.314230 |
| N7 | C24 | 1.269779 |
| C8 | C10 | 1.524233 |
| C8 | C9 | 1.524049 |
| C8 | C11 | 1.524819 |
| C9 | H33 | 1.089849 |
| C9 | H32 | 1.090727 |
| C9 | H34 | 1.090564 |
| C10 | H36 | 1.090979 |
| C10 | H35 | 1.087111 |
| C10 | H37 | 1.090855 |
| C11 | H38 | 1.091079 |
| C11 | H40 | 1.087070 |
| C11 | H39 | 1.090790 |
| C12 | C13 | 1.487367 |
| C13 | C18 | 1.392243 |
| C13 | C19 | 1.392150 |
| C14 | C16 | 1.415624 |
| C14 | C24 | 1.441809 |
| C14 | C15 | 1.383832 |
| C16 | C23 | 1.488234 |
| C17 | C20 | 1.390749 |
| C17 | C21 | 1.388826 |
| C17 | C22 | 1.505421 |
| C18 | H41 | 1.081616 |
| C18 | C20 | 1.381209 |
| C19 | C21 | 1.385074 |
| C19 | H42 | 1.080778 |
| C20 | H43 | 1.083740 |
| C21 | H44 | 1.080956 |
| C22 | H46 | 1.093146 |
| C22 | H45 | 1.096165 |
| C23 | H47 | 1.091347 |
| C23 | H48 | 1.090964 |
| C23 | H49 | 1.088061 |
| C24 | H50 | 1.090691 |
| C25 | H53 | 1.087405 |
| C25 | H52 | 1.090077 |
| C25 | H51 | 1.085570 |
| C26 | C27 | 1.384699 |
| C26 | C28 | 1.385008 |
| C27 | H54 | 1.081643 |
| C27 | C29 | 1.384216 |
| C28 | C30 | 1.387487 |
| C28 | H55 | 1.082619 |
| C29 | H56 | 1.081403 |
| C29 | C31 | 1.387796 |
| C30 | C31 | 1.386438 |
| C30 | H57 | 1.082176 |
| C31 | H58 | 1.081621 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02791986 | Eh |
| Nuclear Repulsion | 3066.51070499 | Eh |
| Electronic Energy | -4462.53862485 | Eh |
| One Electron Energy | -7996.96423974 | Eh |
| Two Electron Energy | 3534.42561489 | Eh |
| Potential Energy | -2786.13974858 | Eh |
| Kinetic Energy | 1390.11182872 | Eh |
| Virial Ratio | 2.00425584 | |
| Dispersion correction | -0.032483297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.58431 | -17.88976 | -0.30545 |
| y | -5.97013 | 5.77726 | -0.19287 |
| z | 10.09197 | -9.77507 | 0.31689 |
| μ [Debye] | 1.22143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02791986 | Eh |
| Final Single Point Energy | -1396.06040316 | |
| Nuclear Repulsion | 3066.51070499 | Eh |
| Dispersion correction | -0.032483297 | Eh |
Report data
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