GENERAL INFO
| Title: | Acequinocyl_CONF280_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345352 |
| 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 | 1.363339 |
| O1 | C17 | 1.360310 |
| O2 | C18 | 1.209518 |
| O3 | C22 | 1.208254 |
| O4 | C27 | 1.192001 |
| C5 | H30 | 1.094172 |
| C5 | H29 | 1.094196 |
| C5 | C6 | 1.527368 |
| C5 | C7 | 1.527782 |
| C6 | H32 | 1.094811 |
| C6 | H31 | 1.094559 |
| C6 | C8 | 1.523825 |
| C7 | C9 | 1.522902 |
| C7 | H34 | 1.094406 |
| C7 | H33 | 1.094640 |
| C8 | H35 | 1.095395 |
| C8 | C10 | 1.525325 |
| C8 | H36 | 1.093342 |
| C9 | C11 | 1.522044 |
| C9 | H38 | 1.093003 |
| C9 | H37 | 1.094516 |
| C10 | H39 | 1.096157 |
| C10 | C12 | 1.527092 |
| C10 | H40 | 1.094177 |
| C11 | C13 | 1.533983 |
| C11 | H42 | 1.092606 |
| C11 | H41 | 1.093670 |
| C12 | H44 | 1.093587 |
| C12 | H43 | 1.095728 |
| C12 | C14 | 1.526086 |
| C13 | H45 | 1.089701 |
| C13 | H46 | 1.091222 |
| C13 | C15 | 1.499741 |
| C14 | H47 | 1.093098 |
| C14 | C16 | 1.525943 |
| C14 | H48 | 1.096197 |
| C15 | C17 | 1.338913 |
| C15 | C18 | 1.487954 |
| C16 | C21 | 1.523068 |
| C16 | H50 | 1.094272 |
| C16 | H49 | 1.092994 |
| C17 | C22 | 1.485704 |
| C18 | C19 | 1.486613 |
| C19 | C23 | 1.389343 |
| C19 | C20 | 1.393501 |
| C20 | C24 | 1.389033 |
| C20 | C22 | 1.475937 |
| C21 | H51 | 1.090714 |
| C21 | H52 | 1.092191 |
| C21 | H53 | 1.090487 |
| C23 | H54 | 1.081471 |
| C23 | C25 | 1.384981 |
| C24 | H55 | 1.081437 |
| C24 | C26 | 1.384109 |
| C25 | H56 | 1.081828 |
| C25 | C26 | 1.389251 |
| C26 | H57 | 1.081800 |
| C27 | C28 | 1.494955 |
| C28 | H60 | 1.085688 |
| C28 | H59 | 1.089086 |
| C28 | H58 | 1.090922 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87194122 | Eh |
| Nuclear Repulsion | 2832.19373980 | Eh |
| Electronic Energy | -4067.06568102 | Eh |
| One Electron Energy | -7310.36557330 | Eh |
| Two Electron Energy | 3243.29989227 | Eh |
| Potential Energy | -2464.22228551 | Eh |
| Kinetic Energy | 1229.35034428 | Eh |
| Virial Ratio | 2.00449148 | |
| Dispersion correction | -0.036469643 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.64524 | 11.78710 | 0.14186 |
| y | -31.99077 | 32.39174 | 0.40098 |
| z | -5.13210 | 5.31440 | 0.18230 |
| μ [Debye] | 1.17622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87194122 | Eh |
| Final Single Point Energy | -1234.90841087 | |
| Nuclear Repulsion | 2832.1937398 | Eh |
| Dispersion correction | -0.036469643 | Eh |
Report data
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