GENERAL INFO
| Title: | Cyphenothrin_RS_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420157 |
| 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 | 1.424121 |
| O1 | C10 | 1.427692 |
| O2 | C16 | 1.408672 |
| O2 | C13 | 1.351037 |
| O3 | C13 | 1.204275 |
| O4 | C21 | 1.368551 |
| O4 | C24 | 1.367805 |
| N5 | C18 | 1.148938 |
| C6 | H30 | 1.085589 |
| C6 | C7 | 1.487312 |
| C6 | C9 | 1.496583 |
| C6 | C8 | 1.523429 |
| C7 | C12 | 1.511163 |
| C7 | C8 | 1.523946 |
| C7 | C11 | 1.507842 |
| C8 | C13 | 1.465705 |
| C8 | H31 | 1.083388 |
| C9 | H32 | 1.088677 |
| C9 | C10 | 1.464730 |
| C10 | C14 | 1.504322 |
| C10 | C15 | 1.505389 |
| C11 | H34 | 1.091777 |
| C11 | H33 | 1.086477 |
| C11 | H35 | 1.091076 |
| C12 | H37 | 1.091482 |
| C12 | H38 | 1.090731 |
| C12 | H36 | 1.091738 |
| C14 | H40 | 1.091980 |
| C14 | H39 | 1.090421 |
| C14 | H41 | 1.091257 |
| C15 | H43 | 1.092132 |
| C15 | H42 | 1.091122 |
| C15 | H44 | 1.089214 |
| C16 | C17 | 1.518543 |
| C16 | H45 | 1.094316 |
| C16 | C18 | 1.471005 |
| C17 | C19 | 1.385744 |
| C17 | C20 | 1.392041 |
| C19 | C21 | 1.389998 |
| C19 | H46 | 1.083076 |
| C20 | C22 | 1.384285 |
| C20 | H47 | 1.083370 |
| C21 | C23 | 1.383206 |
| C22 | C23 | 1.387737 |
| C22 | H48 | 1.081823 |
| C23 | H49 | 1.082453 |
| C24 | C25 | 1.389402 |
| C24 | C26 | 1.389774 |
| C25 | H50 | 1.082903 |
| C25 | C27 | 1.386456 |
| C26 | C28 | 1.388597 |
| C26 | H51 | 1.082696 |
| C27 | H52 | 1.082435 |
| C27 | C29 | 1.388824 |
| C28 | H53 | 1.082435 |
| C28 | C29 | 1.387392 |
| C29 | H54 | 1.081980 |
Solvation input
| CPCM Dielectric | -0.03608245Eh |
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 | -1285.32626526 | Eh |
| Nuclear Repulsion | 2815.31467912 | Eh |
| Electronic Energy | -4100.64094438 | Eh |
| One Electron Energy | -7345.07102552 | Eh |
| Two Electron Energy | 3244.43008115 | Eh |
| Potential Energy | -2564.99922982 | Eh |
| Kinetic Energy | 1279.67296456 | Eh |
| Virial Ratio | 2.00441777 | |
| Dispersion correction | -0.032409040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.32205 | 12.23115 | 0.90910 |
| y | 16.12267 | -16.52468 | -0.40201 |
| z | 1.12798 | 1.00350 | 2.13148 |
| μ [Debye] | 5.97798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32626526 | Eh |
| Final Single Point Energy | -1285.3586743 | |
| CPCM Dielectric | -0.03608245 | Eh |
| Nuclear Repulsion | 2815.31467912 | Eh |
| Dispersion correction | -0.032409040 | Eh |
Report data
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