GENERAL INFO
| Title: | Cyphenothrin_RR_CONF151_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458592 |
| 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 | 1.351925 |
| O1 | C15 | 1.411376 |
| O2 | C11 | 1.204059 |
| O3 | C20 | 1.361546 |
| O3 | C23 | 1.366140 |
| N4 | C17 | 1.148351 |
| C5 | C9 | 1.509921 |
| C5 | C6 | 1.486944 |
| C5 | C8 | 1.508538 |
| C5 | C7 | 1.526445 |
| C6 | C10 | 1.486666 |
| C6 | H29 | 1.088098 |
| C6 | C7 | 1.519707 |
| C7 | H30 | 1.083977 |
| C7 | C11 | 1.465281 |
| C8 | H33 | 1.087512 |
| C8 | H31 | 1.091917 |
| C8 | H32 | 1.091850 |
| C9 | H36 | 1.089869 |
| C9 | H34 | 1.091603 |
| C9 | H35 | 1.091989 |
| C10 | H37 | 1.086870 |
| C10 | C12 | 1.335185 |
| C12 | C14 | 1.497979 |
| C12 | C13 | 1.497039 |
| C13 | H40 | 1.088906 |
| C13 | H39 | 1.092129 |
| C13 | H38 | 1.094020 |
| C14 | H43 | 1.090058 |
| C14 | H41 | 1.093265 |
| C14 | H42 | 1.093379 |
| C15 | C17 | 1.469768 |
| C15 | H44 | 1.094202 |
| C15 | C16 | 1.517331 |
| C16 | C19 | 1.388400 |
| C16 | C18 | 1.390405 |
| C18 | H45 | 1.082684 |
| C18 | C20 | 1.389335 |
| C19 | H46 | 1.082675 |
| C19 | C21 | 1.386960 |
| C20 | C22 | 1.389081 |
| C21 | C22 | 1.382875 |
| C21 | H47 | 1.081995 |
| C22 | H48 | 1.082639 |
| C23 | C24 | 1.389695 |
| C23 | C25 | 1.389086 |
| C24 | H49 | 1.082491 |
| C24 | C26 | 1.388341 |
| C25 | C27 | 1.386369 |
| C25 | H50 | 1.083119 |
| C26 | C28 | 1.388238 |
| C26 | H51 | 1.082408 |
| C27 | H52 | 1.082538 |
| C27 | C28 | 1.388271 |
| C28 | H53 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.03182984Eh |
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 | -1210.10296977 | Eh |
| Nuclear Repulsion | 2577.75794151 | Eh |
| Electronic Energy | -3787.86091129 | Eh |
| One Electron Energy | -6766.92677678 | Eh |
| Two Electron Energy | 2979.06586549 | Eh |
| Potential Energy | -2414.80879114 | Eh |
| Kinetic Energy | 1204.70582137 | Eh |
| Virial Ratio | 2.00448006 | |
| Dispersion correction | -0.029362609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.65709 | -26.63484 | 2.02225 |
| y | 9.35864 | -10.70847 | -1.34983 |
| z | 1.40982 | -2.79026 | -1.38044 |
| μ [Debye] | 7.10665 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10296977 | Eh |
| Final Single Point Energy | -1210.13233238 | |
| CPCM Dielectric | -0.03182984 | Eh |
| Nuclear Repulsion | 2577.75794151 | Eh |
| Dispersion correction | -0.029362609 | Eh |
Report data
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