GENERAL INFO
| Title: | Cyphenothrin_RS_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420147 |
| 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 | C9 | 1.423602 |
| O1 | C10 | 1.430020 |
| O2 | C13 | 1.346460 |
| O2 | C16 | 1.421963 |
| O3 | C13 | 1.204952 |
| O4 | C21 | 1.360809 |
| O4 | C24 | 1.372195 |
| N5 | C18 | 1.148432 |
| C6 | C9 | 1.495672 |
| C6 | H30 | 1.085419 |
| C6 | C8 | 1.522829 |
| C6 | C7 | 1.487554 |
| C7 | C8 | 1.524579 |
| C7 | C12 | 1.510576 |
| C7 | C11 | 1.508256 |
| C8 | H31 | 1.083427 |
| C8 | C13 | 1.468461 |
| C9 | C10 | 1.463395 |
| C9 | H32 | 1.088299 |
| C10 | C14 | 1.504064 |
| C10 | C15 | 1.504980 |
| C11 | H33 | 1.091564 |
| C11 | H34 | 1.091575 |
| C11 | H35 | 1.086307 |
| C12 | H37 | 1.091630 |
| C12 | H36 | 1.091860 |
| C12 | H38 | 1.090670 |
| C14 | H39 | 1.091895 |
| C14 | H40 | 1.091406 |
| C14 | H41 | 1.090459 |
| C15 | H42 | 1.092266 |
| C15 | H44 | 1.090945 |
| C15 | H43 | 1.089278 |
| C16 | H45 | 1.095045 |
| C16 | C18 | 1.464204 |
| C16 | C17 | 1.511326 |
| C17 | C20 | 1.385919 |
| C17 | C19 | 1.390530 |
| C19 | H46 | 1.083863 |
| C19 | C21 | 1.388348 |
| C20 | H47 | 1.082327 |
| C20 | C22 | 1.387887 |
| C21 | C23 | 1.390998 |
| C22 | H48 | 1.081951 |
| C22 | C23 | 1.383890 |
| C23 | H49 | 1.082773 |
| C24 | C25 | 1.385980 |
| C24 | C26 | 1.389014 |
| C25 | H50 | 1.083077 |
| C25 | C27 | 1.388728 |
| C26 | C28 | 1.386709 |
| C26 | H51 | 1.083392 |
| C27 | C29 | 1.387460 |
| C27 | H52 | 1.082527 |
| C28 | C29 | 1.389369 |
| C28 | H53 | 1.082352 |
| C29 | H54 | 1.082104 |
Solvation input
| CPCM Dielectric | -0.03467392Eh |
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 | -1285.32869032 | Eh |
| Nuclear Repulsion | 2784.63070671 | Eh |
| Electronic Energy | -4069.95939703 | Eh |
| One Electron Energy | -7283.30797187 | Eh |
| Two Electron Energy | 3213.34857484 | Eh |
| Potential Energy | -2565.01204609 | Eh |
| Kinetic Energy | 1279.68335577 | Eh |
| Virial Ratio | 2.00441151 | |
| Dispersion correction | -0.031041501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.37730 | 15.98691 | -0.39039 |
| y | 13.47035 | -13.31995 | 0.15040 |
| z | -4.03191 | 3.94082 | -0.09109 |
| μ [Debye] | 1.08829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32869032 | Eh |
| Final Single Point Energy | -1285.35973182 | |
| CPCM Dielectric | -0.03467392 | Eh |
| Nuclear Repulsion | 2784.63070671 | Eh |
| Dispersion correction | -0.031041501 | Eh |
Report data
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