GENERAL INFO
| Title: | Acequinocyl_CONF305_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345343 |
| 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 | 1.364048 |
| O1 | C17 | 1.359572 |
| O2 | C18 | 1.209826 |
| O3 | C22 | 1.207360 |
| O4 | C27 | 1.192109 |
| C5 | C7 | 1.523663 |
| C5 | H30 | 1.095007 |
| C5 | H29 | 1.093622 |
| C5 | C6 | 1.522784 |
| C6 | H31 | 1.094733 |
| C6 | H32 | 1.095741 |
| C6 | C8 | 1.523834 |
| C7 | H33 | 1.095729 |
| C7 | H34 | 1.094873 |
| C7 | C9 | 1.523829 |
| C8 | C10 | 1.525950 |
| C8 | H35 | 1.095566 |
| C8 | H36 | 1.094226 |
| C9 | H37 | 1.093910 |
| C9 | H38 | 1.094218 |
| C9 | C11 | 1.524726 |
| C10 | H40 | 1.095392 |
| C10 | H39 | 1.094319 |
| C10 | C12 | 1.524594 |
| C11 | H41 | 1.090858 |
| C11 | H42 | 1.093849 |
| C11 | C13 | 1.536637 |
| C12 | H43 | 1.096469 |
| C12 | C14 | 1.523117 |
| C12 | H44 | 1.094528 |
| C13 | H45 | 1.091628 |
| C13 | C15 | 1.498015 |
| C13 | H46 | 1.089343 |
| C14 | C16 | 1.523380 |
| C14 | H47 | 1.095359 |
| C14 | H48 | 1.095532 |
| C15 | C18 | 1.487886 |
| C15 | C17 | 1.339852 |
| C16 | H50 | 1.094336 |
| C16 | H49 | 1.094260 |
| C16 | C21 | 1.521889 |
| C17 | C22 | 1.488417 |
| C18 | C19 | 1.485671 |
| C19 | C20 | 1.393116 |
| C19 | C23 | 1.389312 |
| C20 | C22 | 1.476474 |
| C20 | C24 | 1.389152 |
| C21 | H53 | 1.091149 |
| C21 | H52 | 1.091165 |
| C21 | H51 | 1.090189 |
| C23 | C25 | 1.384762 |
| C23 | H54 | 1.081404 |
| C24 | C26 | 1.384215 |
| C24 | H55 | 1.081486 |
| C25 | H56 | 1.081785 |
| C25 | C26 | 1.389275 |
| C26 | H57 | 1.081795 |
| C27 | C28 | 1.495127 |
| C28 | H59 | 1.088532 |
| C28 | H58 | 1.090730 |
| C28 | H60 | 1.085678 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87527111 | Eh |
| Nuclear Repulsion | 2600.63625439 | Eh |
| Electronic Energy | -3835.51152550 | Eh |
| One Electron Energy | -6846.83354941 | Eh |
| Two Electron Energy | 3011.32202391 | Eh |
| Potential Energy | -2464.22431357 | Eh |
| Kinetic Energy | 1229.34904246 | Eh |
| Virial Ratio | 2.00449525 | |
| Dispersion correction | -0.030640078 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.14239 | 33.03215 | -0.11024 |
| y | -41.22932 | 41.40129 | 0.17197 |
| z | 46.84895 | -46.94354 | -0.09458 |
| μ [Debye] | 0.57217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87527111 | Eh |
| Final Single Point Energy | -1234.90591119 | |
| Nuclear Repulsion | 2600.63625439 | Eh |
| Dispersion correction | -0.030640078 | Eh |
Report data
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