GENERAL INFO
| Title: | Cyphenothrin_RS_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420173 |
| 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 | 1.428503 |
| O1 | C9 | 1.424580 |
| O2 | C13 | 1.347061 |
| O2 | C16 | 1.422088 |
| O3 | C13 | 1.204905 |
| O4 | C21 | 1.364573 |
| O4 | C24 | 1.369573 |
| N5 | C18 | 1.148264 |
| C6 | H30 | 1.085547 |
| C6 | C9 | 1.496784 |
| C6 | C8 | 1.520391 |
| C6 | C7 | 1.488412 |
| C7 | C8 | 1.525606 |
| C7 | C12 | 1.510081 |
| C7 | C11 | 1.508399 |
| C8 | H31 | 1.083630 |
| C8 | C13 | 1.465967 |
| C9 | C10 | 1.463075 |
| C9 | H32 | 1.088890 |
| C10 | C15 | 1.504698 |
| C10 | C14 | 1.504636 |
| C11 | H33 | 1.086955 |
| C11 | H34 | 1.091739 |
| C11 | H35 | 1.091410 |
| C12 | H36 | 1.090696 |
| C12 | H38 | 1.091649 |
| C12 | H37 | 1.091917 |
| C14 | H40 | 1.092072 |
| C14 | H39 | 1.090830 |
| C14 | H41 | 1.091023 |
| C15 | H43 | 1.092159 |
| C15 | H42 | 1.091247 |
| C15 | H44 | 1.089387 |
| C16 | C17 | 1.512670 |
| C16 | C18 | 1.467764 |
| C16 | H45 | 1.092864 |
| C17 | C19 | 1.386004 |
| C17 | C20 | 1.391279 |
| C19 | H46 | 1.083110 |
| C19 | C21 | 1.389193 |
| C20 | C22 | 1.385240 |
| C20 | H47 | 1.082929 |
| C21 | C23 | 1.386383 |
| C22 | C23 | 1.386910 |
| C22 | H48 | 1.081979 |
| C23 | H49 | 1.082671 |
| C24 | C26 | 1.387511 |
| C24 | C25 | 1.390237 |
| C25 | C27 | 1.387384 |
| C25 | H50 | 1.082737 |
| C26 | H51 | 1.082979 |
| C26 | C28 | 1.387348 |
| C27 | H52 | 1.082694 |
| C27 | C29 | 1.388400 |
| C28 | H53 | 1.082429 |
| C28 | C29 | 1.387966 |
| C29 | H54 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03532184Eh |
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 | -1285.32661115 | Eh |
| Nuclear Repulsion | 2810.16662064 | Eh |
| Electronic Energy | -4095.49323178 | Eh |
| One Electron Energy | -7335.22538166 | Eh |
| Two Electron Energy | 3239.73214988 | Eh |
| Potential Energy | -2565.01709414 | Eh |
| Kinetic Energy | 1279.69048300 | Eh |
| Virial Ratio | 2.00440429 | |
| Dispersion correction | -0.031025128 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.27532 | 15.18198 | -1.09334 |
| y | 13.94351 | -15.32838 | -1.38487 |
| z | 2.26695 | -0.23362 | 2.03334 |
| μ [Debye] | 6.84292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32661115 | Eh |
| Final Single Point Energy | -1285.35763627 | |
| CPCM Dielectric | -0.03532184 | Eh |
| Nuclear Repulsion | 2810.16662064 | Eh |
| Dispersion correction | -0.031025128 | Eh |
Report data
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