GENERAL INFO
| Title: | Acequinocyl_CONF386_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345327 |
| 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 | 1.360158 |
| O1 | C27 | 1.362656 |
| O2 | C18 | 1.209888 |
| O3 | C22 | 1.207184 |
| O4 | C27 | 1.192274 |
| C5 | C7 | 1.523425 |
| C5 | H30 | 1.093990 |
| C5 | H29 | 1.095058 |
| C5 | C6 | 1.523115 |
| C6 | C8 | 1.523391 |
| C6 | H32 | 1.096281 |
| C6 | H31 | 1.095315 |
| C7 | C9 | 1.524385 |
| C7 | H33 | 1.095335 |
| C7 | H34 | 1.095765 |
| C8 | H36 | 1.094498 |
| C8 | H35 | 1.095452 |
| C8 | C10 | 1.523770 |
| C9 | C11 | 1.525165 |
| C9 | H38 | 1.094207 |
| C9 | H37 | 1.094257 |
| C10 | C12 | 1.526564 |
| C10 | H40 | 1.094412 |
| C10 | H39 | 1.095943 |
| C11 | H41 | 1.094002 |
| C11 | C13 | 1.536508 |
| C11 | H42 | 1.090767 |
| C12 | H44 | 1.094503 |
| C12 | H43 | 1.095425 |
| C12 | C14 | 1.524561 |
| C13 | C15 | 1.498188 |
| C13 | H46 | 1.091682 |
| C13 | H45 | 1.089430 |
| C14 | H47 | 1.094329 |
| C14 | C16 | 1.523686 |
| C14 | H48 | 1.096077 |
| C15 | C17 | 1.340114 |
| C15 | C18 | 1.488327 |
| C16 | H50 | 1.094316 |
| C16 | H49 | 1.094149 |
| C16 | C21 | 1.522009 |
| C17 | C22 | 1.487922 |
| C18 | C19 | 1.485699 |
| C19 | C20 | 1.392988 |
| C19 | C23 | 1.389411 |
| C20 | C22 | 1.476583 |
| C20 | C24 | 1.389227 |
| C21 | H51 | 1.090247 |
| C21 | H53 | 1.091300 |
| C21 | H52 | 1.091207 |
| C23 | C25 | 1.384647 |
| C23 | H54 | 1.081321 |
| C24 | C26 | 1.384066 |
| C24 | H55 | 1.081413 |
| C25 | H56 | 1.081807 |
| C25 | C26 | 1.389174 |
| C26 | H57 | 1.081706 |
| C27 | C28 | 1.495336 |
| C28 | H59 | 1.086204 |
| C28 | H58 | 1.091164 |
| C28 | H60 | 1.088996 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87519211 | Eh |
| Nuclear Repulsion | 2581.28525082 | Eh |
| Electronic Energy | -3816.16044292 | Eh |
| One Electron Energy | -6808.15699377 | Eh |
| Two Electron Energy | 2991.99655084 | Eh |
| Potential Energy | -2464.21670760 | Eh |
| Kinetic Energy | 1229.34151549 | Eh |
| Virial Ratio | 2.00450133 | |
| Dispersion correction | -0.030073168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.17193 | 36.28455 | 0.11261 |
| y | -38.31877 | 38.22085 | -0.09793 |
| z | 48.50315 | -48.69942 | -0.19627 |
| μ [Debye] | 0.62671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87519211 | Eh |
| Final Single Point Energy | -1234.90526528 | |
| Nuclear Repulsion | 2581.28525082 | Eh |
| Dispersion correction | -0.030073168 | Eh |
Report data
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