GENERAL INFO
| Title: | Spiromesifen_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346976 |
| 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 | C12 | 1.351929 |
| O1 | C5 | 1.423748 |
| O2 | C16 | 1.366375 |
| O2 | C10 | 1.356457 |
| O3 | C12 | 1.192626 |
| O4 | C16 | 1.192754 |
| C5 | C7 | 1.529914 |
| C5 | C10 | 1.492316 |
| C5 | C6 | 1.527525 |
| C6 | C8 | 1.529928 |
| C6 | H28 | 1.092803 |
| C6 | H29 | 1.089756 |
| C7 | H31 | 1.092174 |
| C7 | C9 | 1.539719 |
| C7 | H30 | 1.090509 |
| C8 | H32 | 1.089755 |
| C8 | C9 | 1.545535 |
| C8 | H33 | 1.090061 |
| C9 | H35 | 1.090493 |
| C9 | H34 | 1.089742 |
| C10 | C11 | 1.328024 |
| C11 | C12 | 1.479446 |
| C11 | C13 | 1.469183 |
| C13 | C17 | 1.399730 |
| C13 | C18 | 1.396819 |
| C14 | C21 | 1.530165 |
| C14 | C19 | 1.528724 |
| C14 | C20 | 1.526881 |
| C14 | C15 | 1.549228 |
| C15 | H36 | 1.092528 |
| C15 | H37 | 1.091885 |
| C15 | C16 | 1.499870 |
| C17 | C25 | 1.499656 |
| C17 | C22 | 1.387859 |
| C18 | C26 | 1.502271 |
| C18 | C23 | 1.390580 |
| C19 | H40 | 1.091277 |
| C19 | H38 | 1.091382 |
| C19 | H39 | 1.090898 |
| C20 | H43 | 1.091412 |
| C20 | H42 | 1.092077 |
| C20 | H41 | 1.088934 |
| C21 | H46 | 1.091713 |
| C21 | H44 | 1.091133 |
| C21 | H45 | 1.092134 |
| C22 | H47 | 1.084657 |
| C22 | C24 | 1.390116 |
| C23 | H48 | 1.084338 |
| C23 | C24 | 1.387288 |
| C24 | C27 | 1.500740 |
| C25 | H51 | 1.089033 |
| C25 | H49 | 1.089165 |
| C25 | H50 | 1.091154 |
| C26 | H52 | 1.089159 |
| C26 | H54 | 1.091256 |
| C26 | H53 | 1.090901 |
| C27 | H55 | 1.089288 |
| C27 | H56 | 1.090491 |
| C27 | H57 | 1.091437 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1195.57658810 | Eh |
| Nuclear Repulsion | 2720.52006371 | Eh |
| Electronic Energy | -3916.09665181 | Eh |
| One Electron Energy | -7034.74870768 | Eh |
| Two Electron Energy | 3118.65205586 | Eh |
| Potential Energy | -2385.82934426 | Eh |
| Kinetic Energy | 1190.25275616 | Eh |
| Virial Ratio | 2.00447286 | |
| Dispersion correction | -0.036019880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.54610 | -14.07414 | 0.47196 |
| y | 19.46287 | -17.35692 | 2.10595 |
| z | -3.96043 | 3.30352 | -0.65691 |
| μ [Debye] | 5.73416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1195.5765881 | Eh |
| Final Single Point Energy | -1195.61260798 | |
| Nuclear Repulsion | 2720.52006371 | Eh |
| Dispersion correction | -0.036019880 | Eh |
Report data
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