GENERAL INFO
| Title: | Acequinocyl_CONF325_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345337 |
| 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 | 1.359943 |
| O1 | C27 | 1.362233 |
| O2 | C18 | 1.209690 |
| O3 | C22 | 1.207950 |
| O4 | C27 | 1.192429 |
| C5 | C7 | 1.528404 |
| C5 | H29 | 1.095137 |
| C5 | H30 | 1.094584 |
| C5 | C6 | 1.523924 |
| C6 | H31 | 1.094723 |
| C6 | H32 | 1.093447 |
| C6 | C8 | 1.527407 |
| C7 | H33 | 1.095485 |
| C7 | H34 | 1.092442 |
| C7 | C9 | 1.534815 |
| C8 | H35 | 1.094733 |
| C8 | H36 | 1.094797 |
| C8 | C10 | 1.528054 |
| C9 | H37 | 1.093184 |
| C9 | H38 | 1.093805 |
| C9 | C11 | 1.525489 |
| C10 | H40 | 1.093283 |
| C10 | H39 | 1.095203 |
| C10 | C12 | 1.525400 |
| C11 | H41 | 1.090548 |
| C11 | H42 | 1.093250 |
| C11 | C13 | 1.535075 |
| C12 | C14 | 1.524836 |
| C12 | H44 | 1.094941 |
| C12 | H43 | 1.095521 |
| C13 | H45 | 1.091556 |
| C13 | H46 | 1.090407 |
| C13 | C15 | 1.497600 |
| C14 | C16 | 1.524526 |
| C14 | H47 | 1.094750 |
| C14 | H48 | 1.096238 |
| C15 | C18 | 1.488788 |
| C15 | C17 | 1.339943 |
| C16 | H49 | 1.093367 |
| C16 | C21 | 1.521591 |
| C16 | H50 | 1.093472 |
| C17 | C22 | 1.488335 |
| C18 | C19 | 1.485170 |
| C19 | C23 | 1.388943 |
| C19 | C20 | 1.392975 |
| C20 | C22 | 1.475902 |
| C20 | C24 | 1.389025 |
| C21 | H51 | 1.091436 |
| C21 | H52 | 1.091630 |
| C21 | H53 | 1.090272 |
| C23 | C25 | 1.384938 |
| C23 | H54 | 1.081323 |
| C24 | C26 | 1.384450 |
| C24 | H55 | 1.081523 |
| C25 | C26 | 1.389141 |
| C25 | H56 | 1.081771 |
| C26 | H57 | 1.081671 |
| C27 | C28 | 1.494553 |
| C28 | H58 | 1.089082 |
| C28 | H60 | 1.090793 |
| C28 | H59 | 1.085702 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86974539 | Eh |
| Nuclear Repulsion | 2864.54477329 | Eh |
| Electronic Energy | -4099.41451868 | Eh |
| One Electron Energy | -7375.10768949 | Eh |
| Two Electron Energy | 3275.69317081 | Eh |
| Potential Energy | -2464.21133891 | Eh |
| Kinetic Energy | 1229.34159352 | Eh |
| Virial Ratio | 2.00449684 | |
| Dispersion correction | -0.037986031 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.44141 | 11.53711 | 0.09570 |
| y | -23.09287 | 23.21874 | 0.12587 |
| z | -24.12640 | 24.42741 | 0.30100 |
| μ [Debye] | 0.86424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86974539 | Eh |
| Final Single Point Energy | -1234.90773142 | |
| Nuclear Repulsion | 2864.54477329 | Eh |
| Dispersion correction | -0.037986031 | Eh |
Report data
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