GENERAL INFO
| Title: | Acequinocyl_CONF132_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345398 |
| 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 | 1.365181 |
| O1 | C17 | 1.360784 |
| O2 | C18 | 1.209966 |
| O3 | C22 | 1.208022 |
| O4 | C27 | 1.190785 |
| C5 | H30 | 1.095925 |
| C5 | C7 | 1.523394 |
| C5 | H29 | 1.094627 |
| C5 | C6 | 1.526468 |
| C6 | C8 | 1.525167 |
| C6 | H31 | 1.094360 |
| C6 | H32 | 1.095568 |
| C7 | H33 | 1.090792 |
| C7 | C9 | 1.526542 |
| C7 | H34 | 1.095168 |
| C8 | H35 | 1.096159 |
| C8 | C10 | 1.522737 |
| C8 | H36 | 1.094486 |
| C9 | H37 | 1.094783 |
| C9 | H38 | 1.093478 |
| C9 | C11 | 1.530461 |
| C10 | H39 | 1.095625 |
| C10 | C12 | 1.522779 |
| C10 | H40 | 1.095344 |
| C11 | C13 | 1.538032 |
| C11 | H42 | 1.092269 |
| C11 | H41 | 1.092042 |
| C12 | H43 | 1.095640 |
| C12 | H44 | 1.094337 |
| C12 | C14 | 1.523196 |
| C13 | H45 | 1.091620 |
| C13 | C15 | 1.496810 |
| C13 | H46 | 1.089916 |
| C14 | H48 | 1.095644 |
| C14 | H47 | 1.094495 |
| C14 | C16 | 1.526184 |
| C15 | C17 | 1.339325 |
| C15 | C18 | 1.487631 |
| C16 | H49 | 1.093126 |
| C16 | H50 | 1.094952 |
| C16 | C21 | 1.522979 |
| C17 | C22 | 1.485464 |
| C18 | C19 | 1.486368 |
| C19 | C23 | 1.389651 |
| C19 | C20 | 1.393880 |
| C20 | C24 | 1.388868 |
| C20 | C22 | 1.477159 |
| C21 | H51 | 1.090528 |
| C21 | H53 | 1.090922 |
| C21 | H52 | 1.091400 |
| C23 | H54 | 1.081326 |
| C23 | C25 | 1.385072 |
| C24 | C26 | 1.384174 |
| C24 | H55 | 1.081528 |
| C25 | C26 | 1.388895 |
| C25 | H56 | 1.081828 |
| C26 | H57 | 1.082013 |
| C27 | C28 | 1.495446 |
| C28 | H59 | 1.085674 |
| C28 | H60 | 1.089220 |
| C28 | H58 | 1.090929 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87025447 | Eh |
| Nuclear Repulsion | 2777.30521646 | Eh |
| Electronic Energy | -4012.17547093 | Eh |
| One Electron Energy | -7200.13746823 | Eh |
| Two Electron Energy | 3187.96199730 | Eh |
| Potential Energy | -2464.22063118 | Eh |
| Kinetic Energy | 1229.35037671 | Eh |
| Virial Ratio | 2.00449008 | |
| Dispersion correction | -0.035412641 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.67455 | 28.33065 | -0.34390 |
| y | -16.79486 | 16.34837 | -0.44650 |
| z | -17.69689 | 17.33414 | -0.36275 |
| μ [Debye] | 1.70360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87025447 | Eh |
| Final Single Point Energy | -1234.90566711 | |
| Nuclear Repulsion | 2777.30521646 | Eh |
| Dispersion correction | -0.035412641 | Eh |
Report data
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