GENERAL INFO
| Title: | Cyphenothrin_RR_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413556 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.421775 |
| O1 | C11 | 1.345984 |
| O2 | C11 | 1.204287 |
| O3 | C23 | 1.372829 |
| O3 | C20 | 1.361303 |
| N4 | C17 | 1.148480 |
| C5 | C7 | 1.522721 |
| C5 | C9 | 1.508762 |
| C5 | C8 | 1.508810 |
| C5 | C6 | 1.499095 |
| C6 | H29 | 1.084894 |
| C6 | C10 | 1.477463 |
| C6 | C7 | 1.514082 |
| C7 | H30 | 1.084594 |
| C7 | C11 | 1.469239 |
| C8 | H33 | 1.092456 |
| C8 | H32 | 1.091896 |
| C8 | H31 | 1.087992 |
| C9 | H35 | 1.089262 |
| C9 | H34 | 1.092076 |
| C9 | H36 | 1.091901 |
| C10 | H37 | 1.086429 |
| C10 | C12 | 1.336891 |
| C12 | C14 | 1.499415 |
| C12 | C13 | 1.498033 |
| C13 | H39 | 1.093050 |
| C13 | H40 | 1.093634 |
| C13 | H38 | 1.088557 |
| C14 | H43 | 1.093447 |
| C14 | H42 | 1.090104 |
| C14 | H41 | 1.093603 |
| C15 | C16 | 1.511115 |
| C15 | H44 | 1.094711 |
| C15 | C17 | 1.464784 |
| C16 | C19 | 1.385606 |
| C16 | C18 | 1.390831 |
| C18 | H45 | 1.083893 |
| C18 | C20 | 1.387129 |
| C19 | H46 | 1.082399 |
| C19 | C21 | 1.388774 |
| C20 | C22 | 1.391316 |
| C21 | H47 | 1.081960 |
| C21 | C22 | 1.383482 |
| C22 | H48 | 1.082792 |
| C23 | C25 | 1.385486 |
| C23 | C24 | 1.388963 |
| C24 | H49 | 1.083523 |
| C24 | C26 | 1.386561 |
| C25 | C27 | 1.388747 |
| C25 | H50 | 1.082802 |
| C26 | H51 | 1.082503 |
| C26 | C28 | 1.389273 |
| C27 | H52 | 1.082313 |
| C27 | C28 | 1.387417 |
| C28 | H53 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.03143543Eh |
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 | -1210.10693878 | Eh |
| Nuclear Repulsion | 2520.13870314 | Eh |
| Electronic Energy | -3730.24564192 | Eh |
| One Electron Energy | -6651.44341051 | Eh |
| Two Electron Energy | 2921.19776859 | Eh |
| Potential Energy | -2414.82040959 | Eh |
| Kinetic Energy | 1204.71347081 | Eh |
| Virial Ratio | 2.00447697 | |
| Dispersion correction | -0.027143912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.14389 | -31.45093 | 1.69296 |
| y | 21.20658 | -20.64006 | 0.56652 |
| z | -5.30682 | 4.09936 | -1.20746 |
| μ [Debye] | 5.47816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10693878 | Eh |
| Final Single Point Energy | -1210.13408269 | |
| CPCM Dielectric | -0.03143543 | Eh |
| Nuclear Repulsion | 2520.13870314 | Eh |
| Dispersion correction | -0.027143912 | Eh |
Report data
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