GENERAL INFO
| Title: | Cyphenothrin_RR_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420604 |
| 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 | 1.346130 |
| O1 | C15 | 1.422137 |
| O2 | C11 | 1.204621 |
| O3 | C20 | 1.362824 |
| O3 | C23 | 1.368345 |
| N4 | C17 | 1.148391 |
| C5 | C7 | 1.524862 |
| C5 | C8 | 1.508498 |
| C5 | C6 | 1.498719 |
| C5 | C9 | 1.507859 |
| C6 | C7 | 1.507878 |
| C6 | H29 | 1.086474 |
| C6 | C10 | 1.485215 |
| C7 | H30 | 1.085006 |
| C7 | C11 | 1.469861 |
| C8 | H31 | 1.092401 |
| C8 | H33 | 1.092181 |
| C8 | H32 | 1.088529 |
| C9 | H35 | 1.092480 |
| C9 | H36 | 1.089778 |
| C9 | H34 | 1.091814 |
| C10 | C12 | 1.335763 |
| C10 | H37 | 1.086451 |
| C12 | C13 | 1.497566 |
| C12 | C14 | 1.498394 |
| C13 | H38 | 1.093355 |
| C13 | H39 | 1.093172 |
| C13 | H40 | 1.088929 |
| C14 | H43 | 1.090086 |
| C14 | H42 | 1.093429 |
| C14 | H41 | 1.093326 |
| C15 | C16 | 1.511475 |
| C15 | H44 | 1.094636 |
| C15 | C17 | 1.464973 |
| C16 | C19 | 1.390080 |
| C16 | C18 | 1.386035 |
| C18 | C20 | 1.389640 |
| C18 | H45 | 1.083227 |
| C19 | C21 | 1.385351 |
| C19 | H46 | 1.083078 |
| C20 | C22 | 1.387365 |
| C21 | H47 | 1.081963 |
| C21 | C22 | 1.386799 |
| C22 | H48 | 1.082630 |
| C23 | C24 | 1.389857 |
| C23 | C25 | 1.388109 |
| C24 | H49 | 1.082993 |
| C24 | C26 | 1.387980 |
| C25 | H50 | 1.082901 |
| C25 | C27 | 1.387043 |
| C26 | C28 | 1.388179 |
| C26 | H51 | 1.082390 |
| C27 | H52 | 1.082367 |
| C27 | C28 | 1.387981 |
| C28 | H53 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.02964615Eh |
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 | -1210.10634606 | Eh |
| Nuclear Repulsion | 2474.23396549 | Eh |
| Electronic Energy | -3684.34031155 | Eh |
| One Electron Energy | -6559.78303859 | Eh |
| Two Electron Energy | 2875.44272704 | Eh |
| Potential Energy | -2414.81459630 | Eh |
| Kinetic Energy | 1204.70825024 | Eh |
| Virial Ratio | 2.00448083 | |
| Dispersion correction | -0.026224624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.75325 | -31.85843 | 1.89482 |
| y | 17.75509 | -17.84749 | -0.09240 |
| z | 16.55196 | -15.33657 | 1.21539 |
| μ [Debye] | 5.72669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10634606 | Eh |
| Final Single Point Energy | -1210.13257068 | |
| CPCM Dielectric | -0.02964615 | Eh |
| Nuclear Repulsion | 2474.23396549 | Eh |
| Dispersion correction | -0.026224624 | Eh |
Report data
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