GENERAL INFO
| Title: | Fenpyroximate_Z_CONF36_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346215 |
| 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 | 1.449565 |
| O1 | C12 | 1.328208 |
| O2 | C15 | 1.335906 |
| O2 | C26 | 1.375877 |
| O3 | N7 | 1.369356 |
| O3 | C22 | 1.403551 |
| O4 | C12 | 1.203894 |
| N5 | C15 | 1.341721 |
| N5 | C25 | 1.439686 |
| N5 | N6 | 1.337649 |
| N6 | C16 | 1.314253 |
| N7 | C24 | 1.270310 |
| C8 | C9 | 1.524687 |
| C8 | C10 | 1.524250 |
| C8 | C11 | 1.524589 |
| C9 | H34 | 1.091018 |
| C9 | H33 | 1.087149 |
| C9 | H32 | 1.091204 |
| C10 | H36 | 1.090736 |
| C10 | H37 | 1.089954 |
| C10 | H35 | 1.090700 |
| C11 | H40 | 1.090943 |
| C11 | H38 | 1.087081 |
| C11 | H39 | 1.090968 |
| C12 | C13 | 1.486259 |
| C13 | C18 | 1.392616 |
| C13 | C19 | 1.390756 |
| C14 | C15 | 1.383600 |
| C14 | C24 | 1.441326 |
| C14 | C16 | 1.416150 |
| C16 | C23 | 1.488780 |
| C17 | C20 | 1.390837 |
| C17 | C21 | 1.388996 |
| C17 | C22 | 1.505845 |
| C18 | C20 | 1.382254 |
| C18 | H41 | 1.080794 |
| C19 | C21 | 1.383605 |
| C19 | H42 | 1.081688 |
| C20 | H43 | 1.084017 |
| C21 | H44 | 1.081119 |
| C22 | H46 | 1.095019 |
| C22 | H45 | 1.093534 |
| C23 | H48 | 1.091032 |
| C23 | H47 | 1.087965 |
| C23 | H49 | 1.091101 |
| C24 | H50 | 1.090645 |
| C25 | H51 | 1.086901 |
| C25 | H52 | 1.085834 |
| C25 | H53 | 1.090095 |
| C26 | C27 | 1.385752 |
| C26 | C28 | 1.384201 |
| C27 | H54 | 1.081950 |
| C27 | C29 | 1.384156 |
| C28 | H55 | 1.082436 |
| C28 | C30 | 1.387779 |
| C29 | C31 | 1.387387 |
| C29 | H56 | 1.082027 |
| C30 | H57 | 1.081784 |
| C30 | C31 | 1.384526 |
| C31 | H58 | 1.080987 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02889342 | Eh |
| Nuclear Repulsion | 3069.64790379 | Eh |
| Electronic Energy | -4465.67679722 | Eh |
| One Electron Energy | -8003.25461426 | Eh |
| Two Electron Energy | 3537.57781704 | Eh |
| Potential Energy | -2786.13820312 | Eh |
| Kinetic Energy | 1390.10930970 | Eh |
| Virial Ratio | 2.00425836 | |
| Dispersion correction | -0.033566568 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.88038 | -25.47218 | 0.40819 |
| y | -6.12643 | 5.83078 | -0.29565 |
| z | -1.43437 | 2.29164 | 0.85727 |
| μ [Debye] | 2.52770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02889342 | Eh |
| Final Single Point Energy | -1396.06245999 | |
| Nuclear Repulsion | 3069.64790379 | Eh |
| Dispersion correction | -0.033566568 | Eh |
Report data
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