GENERAL INFO
| Title: | Cyphenothrin_RR_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420535 |
| 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 | 1.410963 |
| O1 | C11 | 1.351088 |
| O2 | C11 | 1.203664 |
| O3 | C20 | 1.361233 |
| O3 | C23 | 1.369162 |
| N4 | C17 | 1.148306 |
| C5 | C9 | 1.508639 |
| C5 | C8 | 1.507777 |
| C5 | C6 | 1.489374 |
| C5 | C7 | 1.526758 |
| C6 | H29 | 1.088038 |
| C6 | C10 | 1.486736 |
| C6 | C7 | 1.513867 |
| C7 | C11 | 1.466480 |
| C7 | H30 | 1.083985 |
| C8 | H33 | 1.092342 |
| C8 | H32 | 1.091948 |
| C8 | H31 | 1.088361 |
| C9 | H36 | 1.092104 |
| C9 | H35 | 1.091771 |
| C9 | H34 | 1.090051 |
| C10 | C12 | 1.335414 |
| C10 | H37 | 1.086659 |
| C12 | C13 | 1.497909 |
| C12 | C14 | 1.498037 |
| C13 | H38 | 1.093871 |
| C13 | H39 | 1.092796 |
| C13 | H40 | 1.088803 |
| C14 | H43 | 1.093129 |
| C14 | H42 | 1.090105 |
| C14 | H41 | 1.093394 |
| C15 | C17 | 1.466156 |
| C15 | H44 | 1.095925 |
| C15 | C16 | 1.518893 |
| C16 | C19 | 1.389862 |
| C16 | C18 | 1.387030 |
| C18 | C20 | 1.390913 |
| C18 | H45 | 1.081375 |
| C19 | H46 | 1.083308 |
| C19 | C21 | 1.385291 |
| C20 | C22 | 1.387776 |
| C21 | H47 | 1.081957 |
| C21 | C22 | 1.385303 |
| C22 | H48 | 1.082623 |
| C23 | C25 | 1.387612 |
| C23 | C24 | 1.389760 |
| C24 | H49 | 1.082956 |
| C24 | C26 | 1.387466 |
| C25 | H50 | 1.082942 |
| C25 | C27 | 1.387784 |
| C26 | H51 | 1.082386 |
| C26 | C28 | 1.388974 |
| C27 | H52 | 1.082375 |
| C27 | C28 | 1.387746 |
| C28 | H53 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.02839304Eh |
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 | -1210.10423450 | Eh |
| Nuclear Repulsion | 2556.84961066 | Eh |
| Electronic Energy | -3766.95384516 | Eh |
| One Electron Energy | -6724.58941432 | Eh |
| Two Electron Energy | 2957.63556916 | Eh |
| Potential Energy | -2414.80277065 | Eh |
| Kinetic Energy | 1204.69853615 | Eh |
| Virial Ratio | 2.00448718 | |
| Dispersion correction | -0.029109489 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.12498 | -28.58835 | 1.53664 |
| y | 13.39159 | -13.82360 | -0.43202 |
| z | 1.03662 | -1.70837 | -0.67176 |
| μ [Debye] | 4.40190 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1042345 | Eh |
| Final Single Point Energy | -1210.13334399 | |
| CPCM Dielectric | -0.02839304 | Eh |
| Nuclear Repulsion | 2556.84961066 | Eh |
| Dispersion correction | -0.029109489 | Eh |
Report data
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