GENERAL INFO
| Title: | Acequinocyl_CONF302_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345344 |
| 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 | 1.362137 |
| O1 | C17 | 1.359374 |
| O2 | C18 | 1.209939 |
| O3 | C22 | 1.207243 |
| O4 | C27 | 1.191755 |
| C5 | C7 | 1.526582 |
| C5 | H29 | 1.094785 |
| C5 | H30 | 1.095186 |
| C5 | C6 | 1.529459 |
| C6 | H32 | 1.093296 |
| C6 | C8 | 1.532583 |
| C6 | H31 | 1.092919 |
| C7 | H34 | 1.095017 |
| C7 | C9 | 1.523570 |
| C7 | H33 | 1.093741 |
| C8 | C10 | 1.530064 |
| C8 | H35 | 1.095259 |
| C8 | H36 | 1.094396 |
| C9 | C11 | 1.521587 |
| C9 | H37 | 1.092556 |
| C9 | H38 | 1.096421 |
| C10 | C12 | 1.525082 |
| C10 | H40 | 1.093693 |
| C10 | H39 | 1.093826 |
| C11 | C13 | 1.534230 |
| C11 | H42 | 1.093848 |
| C11 | H41 | 1.092510 |
| C12 | H44 | 1.096040 |
| C12 | H43 | 1.092297 |
| C12 | C14 | 1.526538 |
| C13 | C15 | 1.497396 |
| C13 | H46 | 1.090499 |
| C13 | H45 | 1.091141 |
| C14 | H48 | 1.096238 |
| C14 | C16 | 1.524553 |
| C14 | H47 | 1.094571 |
| C15 | C17 | 1.340372 |
| C15 | C18 | 1.488000 |
| C16 | H49 | 1.094611 |
| C16 | H50 | 1.092985 |
| C16 | C21 | 1.521415 |
| C17 | C22 | 1.487676 |
| C18 | C19 | 1.485305 |
| C19 | C20 | 1.393206 |
| C19 | C23 | 1.388956 |
| C20 | C24 | 1.389264 |
| C20 | C22 | 1.477152 |
| C21 | H53 | 1.091209 |
| C21 | H52 | 1.090479 |
| C21 | H51 | 1.091268 |
| C23 | H54 | 1.081447 |
| C23 | C25 | 1.384298 |
| C24 | H55 | 1.081512 |
| C24 | C26 | 1.384409 |
| C25 | C26 | 1.389111 |
| C25 | H56 | 1.081752 |
| C26 | H57 | 1.081811 |
| C27 | C28 | 1.495516 |
| C28 | H58 | 1.090735 |
| C28 | H59 | 1.088882 |
| C28 | H60 | 1.085523 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86968858 | Eh |
| Nuclear Repulsion | 2827.23974962 | Eh |
| Electronic Energy | -4062.10943820 | Eh |
| One Electron Energy | -7300.43483357 | Eh |
| Two Electron Energy | 3238.32539537 | Eh |
| Potential Energy | -2464.21317823 | Eh |
| Kinetic Energy | 1229.34348965 | Eh |
| Virial Ratio | 2.00449524 | |
| Dispersion correction | -0.037244899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.70286 | 15.97342 | 0.27056 |
| y | -28.95404 | 29.26957 | 0.31554 |
| z | 19.69682 | -19.85622 | -0.15940 |
| μ [Debye] | 1.13152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86968858 | Eh |
| Final Single Point Energy | -1234.90693348 | |
| Nuclear Repulsion | 2827.23974962 | Eh |
| Dispersion correction | -0.037244899 | Eh |
Report data
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