GENERAL INFO
| Title: | Spiromesifen_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346990 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H30O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.422160 |
| O1 | C12 | 1.352252 |
| O2 | C16 | 1.366055 |
| O2 | C10 | 1.356815 |
| O3 | C12 | 1.192604 |
| O4 | C16 | 1.193061 |
| C5 | C7 | 1.548532 |
| C5 | C10 | 1.495829 |
| C5 | C6 | 1.546418 |
| C6 | H29 | 1.089770 |
| C6 | H28 | 1.092714 |
| C6 | C8 | 1.525889 |
| C7 | C9 | 1.526917 |
| C7 | H31 | 1.089621 |
| C7 | H30 | 1.091478 |
| C8 | H32 | 1.090180 |
| C8 | C9 | 1.525127 |
| C8 | H33 | 1.092881 |
| C9 | H35 | 1.093628 |
| C9 | H34 | 1.090143 |
| C10 | C11 | 1.327326 |
| C11 | C12 | 1.480210 |
| C11 | C13 | 1.468853 |
| C13 | C18 | 1.399056 |
| C13 | C17 | 1.397446 |
| C14 | C20 | 1.528241 |
| C14 | C19 | 1.527665 |
| C14 | C21 | 1.529866 |
| C14 | C15 | 1.547648 |
| C15 | H37 | 1.091392 |
| C15 | C16 | 1.500847 |
| C15 | H36 | 1.093340 |
| C17 | C25 | 1.501591 |
| C17 | C22 | 1.389980 |
| C18 | C23 | 1.388231 |
| C18 | C26 | 1.499819 |
| C19 | H38 | 1.090726 |
| C19 | H40 | 1.091249 |
| C19 | H39 | 1.092274 |
| C20 | H42 | 1.088874 |
| C20 | H41 | 1.091382 |
| C20 | H43 | 1.091595 |
| C21 | H45 | 1.091870 |
| C21 | H46 | 1.091143 |
| C21 | H44 | 1.092027 |
| C22 | C24 | 1.387752 |
| C22 | H47 | 1.084398 |
| C23 | C24 | 1.389552 |
| C23 | H48 | 1.084548 |
| C24 | C27 | 1.500781 |
| C25 | H51 | 1.089229 |
| C25 | H49 | 1.091588 |
| C25 | H50 | 1.090667 |
| C26 | H54 | 1.089191 |
| C26 | H52 | 1.091239 |
| C26 | H53 | 1.089227 |
| C27 | H57 | 1.089441 |
| C27 | H55 | 1.091737 |
| C27 | H56 | 1.090076 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57633327 | Eh |
| Nuclear Repulsion | 2716.46143440 | Eh |
| Electronic Energy | -3912.03776766 | Eh |
| One Electron Energy | -7026.60147058 | Eh |
| Two Electron Energy | 3114.56370292 | Eh |
| Potential Energy | -2385.82300624 | Eh |
| Kinetic Energy | 1190.24667297 | Eh |
| Virial Ratio | 2.00447778 | |
| Dispersion correction | -0.035560539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.17970 | -13.86901 | 0.31070 |
| y | 21.91840 | -19.80097 | 2.11743 |
| z | 5.57950 | -4.67897 | 0.90054 |
| μ [Debye] | 5.90168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.57633327 | Eh |
| Final Single Point Energy | -1195.61189381 | |
| Nuclear Repulsion | 2716.4614344 | Eh |
| Dispersion correction | -0.035560539 | Eh |
Report data
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