GENERAL INFO
| Title: | Acequinocyl_CONF91_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345298 |
| 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 | 1.366551 |
| O1 | C17 | 1.358894 |
| O2 | C18 | 1.210168 |
| O3 | C22 | 1.208570 |
| O4 | C27 | 1.190539 |
| C5 | H29 | 1.095468 |
| C5 | H30 | 1.094111 |
| C5 | C6 | 1.522324 |
| C5 | C7 | 1.522915 |
| C6 | H32 | 1.095004 |
| C6 | H31 | 1.095575 |
| C6 | C8 | 1.523566 |
| C7 | C9 | 1.526440 |
| C7 | H33 | 1.091157 |
| C7 | H34 | 1.094555 |
| C8 | C10 | 1.526062 |
| C8 | H36 | 1.096154 |
| C8 | H35 | 1.094389 |
| C9 | H37 | 1.094634 |
| C9 | H38 | 1.094629 |
| C9 | C11 | 1.527937 |
| C10 | H40 | 1.094576 |
| C10 | H39 | 1.095598 |
| C10 | C12 | 1.523890 |
| C11 | H41 | 1.092777 |
| C11 | H42 | 1.089941 |
| C11 | C13 | 1.537519 |
| C12 | C14 | 1.523572 |
| C12 | H43 | 1.093187 |
| C12 | H44 | 1.095477 |
| C13 | C15 | 1.499303 |
| C13 | H46 | 1.092572 |
| C13 | H45 | 1.090378 |
| C14 | H47 | 1.095726 |
| C14 | C16 | 1.526306 |
| C14 | H48 | 1.094723 |
| C15 | C18 | 1.487473 |
| C15 | C17 | 1.339784 |
| C16 | H50 | 1.093283 |
| C16 | C21 | 1.523646 |
| C16 | H49 | 1.095084 |
| C17 | C22 | 1.486451 |
| C18 | C19 | 1.486755 |
| C19 | C23 | 1.389524 |
| C19 | C20 | 1.393144 |
| C20 | C22 | 1.475475 |
| C20 | C24 | 1.388919 |
| C21 | H53 | 1.090572 |
| C21 | H52 | 1.090599 |
| C21 | H51 | 1.091610 |
| C23 | C25 | 1.384906 |
| C23 | H54 | 1.081248 |
| C24 | C26 | 1.384173 |
| C24 | H55 | 1.081278 |
| C25 | H56 | 1.081762 |
| C25 | C26 | 1.388979 |
| C26 | H57 | 1.081848 |
| C27 | C28 | 1.494948 |
| C28 | H60 | 1.089078 |
| C28 | H58 | 1.085836 |
| C28 | H59 | 1.091327 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86990844 | Eh |
| Nuclear Repulsion | 2818.15486055 | Eh |
| Electronic Energy | -4053.02476899 | Eh |
| One Electron Energy | -7281.86670046 | Eh |
| Two Electron Energy | 3228.84193147 | Eh |
| Potential Energy | -2464.22237500 | Eh |
| Kinetic Energy | 1229.35246656 | Eh |
| Virial Ratio | 2.00448809 | |
| Dispersion correction | -0.036684069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.10582 | 16.89061 | -0.21521 |
| y | -5.53494 | 5.41774 | -0.11720 |
| z | 29.12984 | -28.53781 | 0.59203 |
| μ [Debye] | 1.62864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86990844 | Eh |
| Final Single Point Energy | -1234.90659251 | |
| Nuclear Repulsion | 2818.15486055 | Eh |
| Dispersion correction | -0.036684069 | Eh |
Report data
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