GENERAL INFO
| Title: | Cyphenothrin_RS_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420148 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.427821 |
| O1 | C9 | 1.424720 |
| O2 | C13 | 1.348987 |
| O2 | C16 | 1.422514 |
| O3 | C13 | 1.204424 |
| O4 | C21 | 1.362530 |
| O4 | C24 | 1.370601 |
| N5 | C18 | 1.148699 |
| C6 | C7 | 1.487612 |
| C6 | H30 | 1.085564 |
| C6 | C9 | 1.496911 |
| C6 | C8 | 1.522825 |
| C7 | C11 | 1.508104 |
| C7 | C12 | 1.510557 |
| C7 | C8 | 1.523711 |
| C8 | H31 | 1.083349 |
| C8 | C13 | 1.467973 |
| C9 | H32 | 1.088798 |
| C9 | C10 | 1.464056 |
| C10 | C14 | 1.504536 |
| C10 | C15 | 1.505381 |
| C11 | H35 | 1.086471 |
| C11 | H33 | 1.091654 |
| C11 | H34 | 1.091429 |
| C12 | H38 | 1.090784 |
| C12 | H37 | 1.091577 |
| C12 | H36 | 1.091934 |
| C14 | H39 | 1.092007 |
| C14 | H40 | 1.090847 |
| C14 | H41 | 1.090642 |
| C15 | H44 | 1.089350 |
| C15 | H42 | 1.091023 |
| C15 | H43 | 1.092050 |
| C16 | C18 | 1.465421 |
| C16 | C17 | 1.507998 |
| C16 | H45 | 1.093422 |
| C17 | C19 | 1.387459 |
| C17 | C20 | 1.391172 |
| C19 | C21 | 1.390964 |
| C19 | H46 | 1.083505 |
| C20 | C22 | 1.384860 |
| C20 | H47 | 1.083100 |
| C21 | C23 | 1.387287 |
| C22 | C23 | 1.387302 |
| C22 | H48 | 1.081925 |
| C23 | H49 | 1.082738 |
| C24 | C25 | 1.386635 |
| C24 | C26 | 1.389543 |
| C25 | C27 | 1.388119 |
| C25 | H50 | 1.082929 |
| C26 | C28 | 1.386916 |
| C26 | H51 | 1.083101 |
| C27 | H52 | 1.082422 |
| C27 | C29 | 1.387733 |
| C28 | H53 | 1.082433 |
| C28 | C29 | 1.388956 |
| C29 | H54 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03471662Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1285.32797288 | Eh |
| Nuclear Repulsion | 2747.32717803 | Eh |
| Electronic Energy | -4032.65515091 | Eh |
| One Electron Energy | -7207.92474187 | Eh |
| Two Electron Energy | 3175.26959096 | Eh |
| Potential Energy | -2565.00230023 | Eh |
| Kinetic Energy | 1279.67432735 | Eh |
| Virial Ratio | 2.00441803 | |
| Dispersion correction | -0.030353593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.08552 | 16.21496 | 0.12944 |
| y | 18.12753 | -17.53854 | 0.58899 |
| z | -3.53034 | 2.40985 | -1.12049 |
| μ [Debye] | 3.23435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32797288 | Eh |
| Final Single Point Energy | -1285.35832647 | |
| CPCM Dielectric | -0.03471662 | Eh |
| Nuclear Repulsion | 2747.32717803 | Eh |
| Dispersion correction | -0.030353593 | Eh |
Report data
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