GENERAL INFO
| Title: | Acequinocyl_CONF162_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345387 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C27 | 1.362253 |
| O1 | C17 | 1.359416 |
| O2 | C18 | 1.209896 |
| O3 | C22 | 1.207379 |
| O4 | C27 | 1.192101 |
| C5 | H30 | 1.094389 |
| C5 | H29 | 1.094601 |
| C5 | C6 | 1.528343 |
| C5 | C7 | 1.528272 |
| C6 | H32 | 1.093410 |
| C6 | H31 | 1.094646 |
| C6 | C8 | 1.524054 |
| C7 | H34 | 1.094505 |
| C7 | C9 | 1.523904 |
| C7 | H33 | 1.094606 |
| C8 | C10 | 1.524394 |
| C8 | H35 | 1.096246 |
| C8 | H36 | 1.093176 |
| C9 | H38 | 1.092713 |
| C9 | C11 | 1.522188 |
| C9 | H37 | 1.096208 |
| C10 | C12 | 1.527699 |
| C10 | H40 | 1.094607 |
| C10 | H39 | 1.094438 |
| C11 | H42 | 1.092037 |
| C11 | H41 | 1.093562 |
| C11 | C13 | 1.534943 |
| C12 | H44 | 1.093582 |
| C12 | H43 | 1.096101 |
| C12 | C14 | 1.526234 |
| C13 | C15 | 1.498287 |
| C13 | H46 | 1.091717 |
| C13 | H45 | 1.090372 |
| C14 | H48 | 1.096085 |
| C14 | C16 | 1.526581 |
| C14 | H47 | 1.093254 |
| C15 | C18 | 1.488164 |
| C15 | C17 | 1.340251 |
| C16 | H49 | 1.092756 |
| C16 | C21 | 1.522290 |
| C16 | H50 | 1.094695 |
| C17 | C22 | 1.487998 |
| C18 | C19 | 1.486146 |
| C19 | C20 | 1.392734 |
| C19 | C23 | 1.389406 |
| C20 | C22 | 1.476799 |
| C20 | C24 | 1.389440 |
| C21 | H52 | 1.090710 |
| C21 | H53 | 1.091893 |
| C21 | H51 | 1.090317 |
| C23 | H54 | 1.081235 |
| C23 | C25 | 1.384837 |
| C24 | C26 | 1.384046 |
| C24 | H55 | 1.081475 |
| C25 | H56 | 1.081826 |
| C25 | C26 | 1.389026 |
| C26 | H57 | 1.081664 |
| C27 | C28 | 1.494949 |
| C28 | H60 | 1.090687 |
| C28 | H59 | 1.089181 |
| C28 | H58 | 1.085639 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87227409 | Eh |
| Nuclear Repulsion | 2814.18517654 | Eh |
| Electronic Energy | -4049.05745063 | Eh |
| One Electron Energy | -7274.32574757 | Eh |
| Two Electron Energy | 3225.26829694 | Eh |
| Potential Energy | -2464.21485728 | Eh |
| Kinetic Energy | 1229.34258319 | Eh |
| Virial Ratio | 2.00449809 | |
| Dispersion correction | -0.035710256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.48727 | 11.64800 | 0.16073 |
| y | -6.70420 | 6.67274 | -0.03146 |
| z | 34.14958 | -34.57335 | -0.42376 |
| μ [Debye] | 1.15477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87227409 | Eh |
| Final Single Point Energy | -1234.90798435 | |
| Nuclear Repulsion | 2814.18517654 | Eh |
| Dispersion correction | -0.035710256 | Eh |
Report data
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