GENERAL INFO
| Title: | Cyphenothrin_RR_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420530 |
| 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 | C11 | 1.347637 |
| O1 | C15 | 1.415598 |
| O2 | C11 | 1.205489 |
| O3 | C20 | 1.359525 |
| O3 | C23 | 1.374864 |
| N4 | C17 | 1.149040 |
| C5 | C8 | 1.509334 |
| C5 | C9 | 1.510880 |
| C5 | C6 | 1.488475 |
| C5 | C7 | 1.517333 |
| C6 | C10 | 1.485604 |
| C6 | H29 | 1.088335 |
| C6 | C7 | 1.526646 |
| C7 | C11 | 1.465888 |
| C7 | H30 | 1.083775 |
| C8 | H33 | 1.091926 |
| C8 | H31 | 1.091688 |
| C8 | H32 | 1.087219 |
| C9 | H34 | 1.091868 |
| C9 | H35 | 1.090282 |
| C9 | H36 | 1.091685 |
| C10 | H37 | 1.086730 |
| C10 | C12 | 1.335682 |
| C12 | C14 | 1.497540 |
| C12 | C13 | 1.500211 |
| C13 | H40 | 1.088943 |
| C13 | H39 | 1.091826 |
| C13 | H38 | 1.094235 |
| C14 | H42 | 1.093810 |
| C14 | H43 | 1.089985 |
| C14 | H41 | 1.093064 |
| C15 | H44 | 1.094496 |
| C15 | C17 | 1.470966 |
| C15 | C16 | 1.509970 |
| C16 | C19 | 1.384380 |
| C16 | C18 | 1.392153 |
| C18 | H45 | 1.083052 |
| C18 | C20 | 1.386232 |
| C19 | H46 | 1.082490 |
| C19 | C21 | 1.390241 |
| C20 | C22 | 1.393488 |
| C21 | C22 | 1.382044 |
| C21 | H47 | 1.081972 |
| C22 | H48 | 1.082824 |
| C23 | C24 | 1.388074 |
| C23 | C25 | 1.385475 |
| C24 | H49 | 1.083167 |
| C24 | C26 | 1.387143 |
| C25 | H50 | 1.082888 |
| C25 | C27 | 1.389073 |
| C26 | C28 | 1.389401 |
| C26 | H51 | 1.082310 |
| C27 | C28 | 1.387644 |
| C27 | H52 | 1.082367 |
| C28 | H53 | 1.082159 |
Solvation input
| CPCM Dielectric | -0.03127450Eh |
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 | -1210.10426103 | Eh |
| Nuclear Repulsion | 2566.56960525 | Eh |
| Electronic Energy | -3776.67386629 | Eh |
| One Electron Energy | -6744.56043627 | Eh |
| Two Electron Energy | 2967.88656999 | Eh |
| Potential Energy | -2414.81282368 | Eh |
| Kinetic Energy | 1204.70856265 | Eh |
| Virial Ratio | 2.00447884 | |
| Dispersion correction | -0.029347098 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.27269 | -25.37534 | 0.89735 |
| y | 13.30313 | -13.82504 | -0.52191 |
| z | -4.98464 | 2.93519 | -2.04945 |
| μ [Debye] | 5.83941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10426103 | Eh |
| Final Single Point Energy | -1210.13360813 | |
| CPCM Dielectric | -0.0312745 | Eh |
| Nuclear Repulsion | 2566.56960525 | Eh |
| Dispersion correction | -0.029347098 | Eh |
Report data
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