GENERAL INFO
| Title: | Acequinocyl_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345335 |
| 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 | C17 | 1.360052 |
| O1 | C27 | 1.361616 |
| O2 | C18 | 1.209522 |
| O3 | C22 | 1.208386 |
| O4 | C27 | 1.191865 |
| C5 | H30 | 1.095254 |
| C5 | H29 | 1.093221 |
| C5 | C7 | 1.523547 |
| C5 | C6 | 1.526534 |
| C6 | H31 | 1.096117 |
| C6 | C8 | 1.526215 |
| C6 | H32 | 1.094540 |
| C7 | H34 | 1.090948 |
| C7 | C9 | 1.528655 |
| C7 | H33 | 1.094692 |
| C8 | C10 | 1.524660 |
| C8 | H36 | 1.093472 |
| C8 | H35 | 1.095710 |
| C9 | H37 | 1.093504 |
| C9 | H38 | 1.094432 |
| C9 | C11 | 1.530536 |
| C10 | H39 | 1.095850 |
| C10 | H40 | 1.094872 |
| C10 | C12 | 1.526331 |
| C11 | H41 | 1.092499 |
| C11 | H42 | 1.092858 |
| C11 | C13 | 1.537919 |
| C12 | H44 | 1.093955 |
| C12 | H43 | 1.096039 |
| C12 | C14 | 1.525096 |
| C13 | C15 | 1.496282 |
| C13 | H46 | 1.090215 |
| C13 | H45 | 1.091109 |
| C14 | H48 | 1.096040 |
| C14 | H47 | 1.092994 |
| C14 | C16 | 1.527480 |
| C15 | C17 | 1.339665 |
| C15 | C18 | 1.488260 |
| C16 | H49 | 1.093169 |
| C16 | C21 | 1.523351 |
| C16 | H50 | 1.095518 |
| C17 | C22 | 1.484113 |
| C18 | C19 | 1.485705 |
| C19 | C23 | 1.389044 |
| C19 | C20 | 1.393758 |
| C20 | C24 | 1.388508 |
| C20 | C22 | 1.476933 |
| C21 | H52 | 1.090339 |
| C21 | H53 | 1.090397 |
| C21 | H51 | 1.091394 |
| C23 | C25 | 1.385052 |
| C23 | H54 | 1.081273 |
| C24 | C26 | 1.384367 |
| C24 | H55 | 1.081331 |
| C25 | C26 | 1.388921 |
| C25 | H56 | 1.081788 |
| C26 | H57 | 1.081899 |
| C27 | C28 | 1.495218 |
| C28 | H59 | 1.089064 |
| C28 | H60 | 1.091099 |
| C28 | H58 | 1.085766 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86948032 | Eh |
| Nuclear Repulsion | 2839.15833419 | Eh |
| Electronic Energy | -4074.02781452 | Eh |
| One Electron Energy | -7324.26564628 | Eh |
| Two Electron Energy | 3250.23783177 | Eh |
| Potential Energy | -2464.20850466 | Eh |
| Kinetic Energy | 1229.33902433 | Eh |
| Virial Ratio | 2.00449872 | |
| Dispersion correction | -0.037506414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.35156 | 18.44132 | 0.08976 |
| y | -7.94871 | 7.89020 | -0.05852 |
| z | 26.16170 | -26.47377 | -0.31208 |
| μ [Debye] | 0.83869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86948032 | Eh |
| Final Single Point Energy | -1234.90698674 | |
| Nuclear Repulsion | 2839.15833419 | Eh |
| Dispersion correction | -0.037506414 | Eh |
Report data
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