GENERAL INFO
| Title: | Cyphenothrin_RR_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458574 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.345734 |
| O1 | C15 | 1.422382 |
| O2 | C11 | 1.204536 |
| O3 | C20 | 1.363583 |
| O3 | C23 | 1.369797 |
| N4 | C17 | 1.148085 |
| C5 | C8 | 1.509401 |
| C5 | C6 | 1.499761 |
| C5 | C9 | 1.508803 |
| C5 | C7 | 1.522487 |
| C6 | H29 | 1.084945 |
| C6 | C10 | 1.478556 |
| C6 | C7 | 1.512632 |
| C7 | H30 | 1.084740 |
| C7 | C11 | 1.470150 |
| C8 | H33 | 1.091870 |
| C8 | H32 | 1.088238 |
| C8 | H31 | 1.092312 |
| C9 | H35 | 1.092109 |
| C9 | H36 | 1.089300 |
| C9 | H34 | 1.091772 |
| C10 | H37 | 1.086298 |
| C10 | C12 | 1.336675 |
| C12 | C13 | 1.499622 |
| C12 | C14 | 1.499005 |
| C13 | H38 | 1.092520 |
| C13 | H39 | 1.088805 |
| C13 | H40 | 1.093988 |
| C14 | H41 | 1.090031 |
| C14 | H43 | 1.093552 |
| C14 | H42 | 1.093464 |
| C15 | H44 | 1.094964 |
| C15 | C17 | 1.464664 |
| C15 | C16 | 1.510629 |
| C16 | C19 | 1.390325 |
| C16 | C18 | 1.385572 |
| C18 | C20 | 1.389162 |
| C18 | H45 | 1.083335 |
| C19 | C21 | 1.385534 |
| C19 | H46 | 1.083087 |
| C20 | C22 | 1.386888 |
| C21 | H47 | 1.081972 |
| C21 | C22 | 1.387364 |
| C22 | H48 | 1.082655 |
| C23 | C25 | 1.387694 |
| C23 | C24 | 1.390269 |
| C24 | H49 | 1.083231 |
| C24 | C26 | 1.387460 |
| C25 | H50 | 1.082927 |
| C25 | C27 | 1.387428 |
| C26 | C28 | 1.388483 |
| C26 | H51 | 1.082415 |
| C27 | H52 | 1.082433 |
| C27 | C28 | 1.387940 |
| C28 | H53 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.03030919Eh |
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 | -1210.10708410 | Eh |
| Nuclear Repulsion | 2476.07520467 | Eh |
| Electronic Energy | -3686.18228877 | Eh |
| One Electron Energy | -6563.50046345 | Eh |
| Two Electron Energy | 2877.31817467 | Eh |
| Potential Energy | -2414.81588397 | Eh |
| Kinetic Energy | 1204.70879987 | Eh |
| Virial Ratio | 2.00448099 | |
| Dispersion correction | -0.025776256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.23665 | -31.41799 | 1.81866 |
| y | 17.64936 | -17.71606 | -0.06670 |
| z | 15.01162 | -13.82948 | 1.18214 |
| μ [Debye] | 5.51602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1070841 | Eh |
| Final Single Point Energy | -1210.13286036 | |
| CPCM Dielectric | -0.03030919 | Eh |
| Nuclear Repulsion | 2476.07520467 | Eh |
| Dispersion correction | -0.025776256 | Eh |
Report data
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