GENERAL INFO
| Title: | Acequinocyl_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345306 |
| 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 | 1.359679 |
| O1 | C27 | 1.362092 |
| O2 | C18 | 1.209647 |
| O3 | C22 | 1.208245 |
| O4 | C27 | 1.192262 |
| C5 | H29 | 1.094254 |
| C5 | H30 | 1.094283 |
| C5 | C7 | 1.530018 |
| C5 | C6 | 1.526601 |
| C6 | H32 | 1.094815 |
| C6 | H31 | 1.095202 |
| C6 | C8 | 1.525765 |
| C7 | C9 | 1.528361 |
| C7 | H34 | 1.094151 |
| C7 | H33 | 1.094692 |
| C8 | H36 | 1.094839 |
| C8 | C10 | 1.525200 |
| C8 | H35 | 1.095808 |
| C9 | H38 | 1.092909 |
| C9 | H37 | 1.091231 |
| C9 | C11 | 1.527744 |
| C10 | C12 | 1.525527 |
| C10 | H39 | 1.096969 |
| C10 | H40 | 1.092699 |
| C11 | H41 | 1.092332 |
| C11 | H42 | 1.093313 |
| C11 | C13 | 1.536228 |
| C12 | H43 | 1.094944 |
| C12 | H44 | 1.095932 |
| C12 | C14 | 1.525659 |
| C13 | H46 | 1.090206 |
| C13 | C15 | 1.499896 |
| C13 | H45 | 1.091039 |
| C14 | C16 | 1.524494 |
| C14 | H47 | 1.095129 |
| C14 | H48 | 1.095583 |
| C15 | C17 | 1.340070 |
| C15 | C18 | 1.486814 |
| C16 | H50 | 1.091762 |
| C16 | H49 | 1.094864 |
| C16 | C21 | 1.521577 |
| C17 | C22 | 1.485117 |
| C18 | C19 | 1.486493 |
| C19 | C23 | 1.389336 |
| C19 | C20 | 1.393533 |
| C20 | C24 | 1.388811 |
| C20 | C22 | 1.475942 |
| C21 | H52 | 1.091129 |
| C21 | H51 | 1.091753 |
| C21 | H53 | 1.090168 |
| C23 | C25 | 1.384905 |
| C23 | H54 | 1.081190 |
| C24 | C26 | 1.384148 |
| C24 | H55 | 1.081311 |
| C25 | H56 | 1.081761 |
| C25 | C26 | 1.388810 |
| C26 | H57 | 1.081702 |
| C27 | C28 | 1.494564 |
| C28 | H60 | 1.089194 |
| C28 | H58 | 1.090929 |
| C28 | H59 | 1.085569 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87099103 | Eh |
| Nuclear Repulsion | 2844.25901368 | Eh |
| Electronic Energy | -4079.13000472 | Eh |
| One Electron Energy | -7334.53864238 | Eh |
| Two Electron Energy | 3255.40863766 | Eh |
| Potential Energy | -2464.21024309 | Eh |
| Kinetic Energy | 1229.33925205 | Eh |
| Virial Ratio | 2.00449977 | |
| Dispersion correction | -0.036668971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.90848 | 12.04291 | 0.13444 |
| y | -10.95006 | 10.94000 | -0.01006 |
| z | 26.78504 | -27.24868 | -0.46365 |
| μ [Debye] | 1.22730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87099103 | Eh |
| Final Single Point Energy | -1234.90766 | |
| Nuclear Repulsion | 2844.25901368 | Eh |
| Dispersion correction | -0.036668971 | Eh |
Report data
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