GENERAL INFO
| Title: | Fenpyroximate_Z_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346211 |
| 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 | 1.327883 |
| O1 | C8 | 1.449656 |
| O2 | C15 | 1.336248 |
| O2 | C26 | 1.377129 |
| O3 | N7 | 1.369079 |
| O3 | C22 | 1.402976 |
| O4 | C12 | 1.203995 |
| N5 | N6 | 1.337739 |
| N5 | C15 | 1.341683 |
| N5 | C25 | 1.439519 |
| N6 | C16 | 1.313879 |
| N7 | C24 | 1.270637 |
| C8 | C11 | 1.524930 |
| C8 | C9 | 1.524020 |
| C8 | C10 | 1.524760 |
| C9 | H34 | 1.090777 |
| C9 | H32 | 1.089845 |
| C9 | H33 | 1.090624 |
| C10 | H36 | 1.090905 |
| C10 | H37 | 1.087095 |
| C10 | H35 | 1.090941 |
| C11 | H40 | 1.087192 |
| C11 | H39 | 1.090946 |
| C11 | H38 | 1.091066 |
| C12 | C13 | 1.487489 |
| C13 | C18 | 1.393481 |
| C13 | C19 | 1.390653 |
| C14 | C24 | 1.441178 |
| C14 | C16 | 1.416122 |
| C14 | C15 | 1.384138 |
| C16 | C23 | 1.488572 |
| C17 | C20 | 1.391799 |
| C17 | C21 | 1.388342 |
| C17 | C22 | 1.506683 |
| C18 | H41 | 1.080827 |
| C18 | C20 | 1.382093 |
| C19 | C21 | 1.384725 |
| C19 | H42 | 1.081763 |
| C20 | H43 | 1.084181 |
| C21 | H44 | 1.080820 |
| C22 | H46 | 1.094936 |
| C22 | H45 | 1.093608 |
| C23 | H47 | 1.090995 |
| C23 | H49 | 1.087941 |
| C23 | H48 | 1.091182 |
| C24 | H50 | 1.090669 |
| C25 | H52 | 1.086668 |
| C25 | H53 | 1.085907 |
| C25 | H51 | 1.090078 |
| C26 | C27 | 1.385099 |
| C26 | C28 | 1.384230 |
| C27 | H54 | 1.081976 |
| C27 | C29 | 1.384604 |
| C28 | H55 | 1.082455 |
| C28 | C30 | 1.387350 |
| C29 | C31 | 1.387435 |
| C29 | H56 | 1.082071 |
| C30 | H57 | 1.081687 |
| C30 | C31 | 1.384622 |
| C31 | H58 | 1.080823 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02849341 | Eh |
| Nuclear Repulsion | 3051.96716041 | Eh |
| Electronic Energy | -4447.99565381 | Eh |
| One Electron Energy | -7967.88533131 | Eh |
| Two Electron Energy | 3519.88967750 | Eh |
| Potential Energy | -2786.12945039 | Eh |
| Kinetic Energy | 1390.10095698 | Eh |
| Virial Ratio | 2.00426410 | |
| Dispersion correction | -0.033267636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.16547 | -26.70634 | 0.45913 |
| y | -3.31902 | 3.01087 | -0.30816 |
| z | -2.82440 | 3.62384 | 0.79945 |
| μ [Debye] | 2.47075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02849341 | Eh |
| Final Single Point Energy | -1396.06176104 | |
| Nuclear Repulsion | 3051.96716041 | Eh |
| Dispersion correction | -0.033267636 | Eh |
Report data
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