GENERAL INFO
| Title: | Acequinocyl_CONF147_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345393 |
| 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 | 1.358959 |
| O1 | C27 | 1.364568 |
| O2 | C18 | 1.210024 |
| O3 | C22 | 1.207560 |
| O4 | C27 | 1.191457 |
| C5 | H29 | 1.095473 |
| C5 | C7 | 1.529003 |
| C5 | H30 | 1.094481 |
| C5 | C6 | 1.524878 |
| C6 | C8 | 1.523198 |
| C6 | H32 | 1.095594 |
| C6 | H31 | 1.093962 |
| C7 | C9 | 1.528083 |
| C7 | H34 | 1.094089 |
| C7 | H33 | 1.094794 |
| C8 | C10 | 1.524110 |
| C8 | H36 | 1.096272 |
| C8 | H35 | 1.094878 |
| C9 | H37 | 1.091867 |
| C9 | H38 | 1.093318 |
| C9 | C11 | 1.529601 |
| C10 | H39 | 1.094413 |
| C10 | H40 | 1.095527 |
| C10 | C12 | 1.525248 |
| C11 | C13 | 1.534233 |
| C11 | H42 | 1.092810 |
| C11 | H41 | 1.089846 |
| C12 | H43 | 1.094708 |
| C12 | H44 | 1.095805 |
| C12 | C14 | 1.523001 |
| C13 | H46 | 1.090175 |
| C13 | H45 | 1.092386 |
| C13 | C15 | 1.498556 |
| C14 | C16 | 1.523155 |
| C14 | H48 | 1.094563 |
| C14 | H47 | 1.094717 |
| C15 | C17 | 1.340713 |
| C15 | C18 | 1.488199 |
| C16 | C21 | 1.522019 |
| C16 | H49 | 1.094346 |
| C16 | H50 | 1.094261 |
| C17 | C22 | 1.489094 |
| C18 | C19 | 1.485542 |
| C19 | C20 | 1.392701 |
| C19 | C23 | 1.389772 |
| C20 | C22 | 1.476312 |
| C20 | C24 | 1.389707 |
| C21 | H53 | 1.090229 |
| C21 | H51 | 1.091943 |
| C21 | H52 | 1.091697 |
| C23 | C25 | 1.384062 |
| C23 | H54 | 1.081338 |
| C24 | H55 | 1.081459 |
| C24 | C26 | 1.383839 |
| C25 | C26 | 1.389123 |
| C25 | H56 | 1.081726 |
| C26 | H57 | 1.081885 |
| C27 | C28 | 1.494917 |
| C28 | H59 | 1.089232 |
| C28 | H60 | 1.085700 |
| C28 | H58 | 1.090798 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87127652 | Eh |
| Nuclear Repulsion | 2789.22841475 | Eh |
| Electronic Energy | -4024.09969127 | Eh |
| One Electron Energy | -7224.27313299 | Eh |
| Two Electron Energy | 3200.17344172 | Eh |
| Potential Energy | -2464.22101613 | Eh |
| Kinetic Energy | 1229.34973961 | Eh |
| Virial Ratio | 2.00449143 | |
| Dispersion correction | -0.035505495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.59029 | 25.71772 | 0.12743 |
| y | -23.02210 | 23.36319 | 0.34109 |
| z | 10.09386 | -10.20790 | -0.11404 |
| μ [Debye] | 0.96984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87127652 | Eh |
| Final Single Point Energy | -1234.90678201 | |
| Nuclear Repulsion | 2789.22841475 | Eh |
| Dispersion correction | -0.035505495 | Eh |
Report data
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