GENERAL INFO
| Title: | Cyphenothrin_RR_CONF576_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420442 |
| 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 | 1.415973 |
| O1 | C11 | 1.349610 |
| O2 | C11 | 1.204295 |
| O3 | C20 | 1.359697 |
| O3 | C23 | 1.372732 |
| N4 | C17 | 1.148607 |
| C5 | C7 | 1.523808 |
| C5 | C9 | 1.509985 |
| C5 | C8 | 1.508791 |
| C5 | C6 | 1.489758 |
| C6 | C10 | 1.486489 |
| C6 | H29 | 1.088265 |
| C6 | C7 | 1.517768 |
| C7 | H30 | 1.083899 |
| C7 | C11 | 1.466907 |
| C8 | H32 | 1.087429 |
| C8 | H31 | 1.092041 |
| C8 | H33 | 1.092210 |
| C9 | H36 | 1.092105 |
| C9 | H35 | 1.091736 |
| C9 | H34 | 1.090203 |
| C10 | H37 | 1.087146 |
| C10 | C12 | 1.335535 |
| C12 | C13 | 1.498213 |
| C12 | C14 | 1.498405 |
| C13 | H38 | 1.087921 |
| C13 | H40 | 1.092723 |
| C13 | H39 | 1.093727 |
| C14 | H43 | 1.093088 |
| C14 | H41 | 1.093563 |
| C14 | H42 | 1.090048 |
| C15 | H44 | 1.095064 |
| C15 | C17 | 1.465424 |
| C15 | C16 | 1.512623 |
| C16 | C18 | 1.386664 |
| C16 | C19 | 1.388272 |
| C18 | H45 | 1.083349 |
| C18 | C20 | 1.389396 |
| C19 | C21 | 1.386044 |
| C19 | H46 | 1.082732 |
| C20 | C22 | 1.390510 |
| C21 | C22 | 1.387353 |
| C21 | H47 | 1.082057 |
| C22 | H48 | 1.082061 |
| C23 | C25 | 1.385699 |
| C23 | C24 | 1.388579 |
| C24 | H49 | 1.083231 |
| C24 | C26 | 1.387144 |
| C25 | H50 | 1.082884 |
| C25 | C27 | 1.388486 |
| C26 | H51 | 1.082389 |
| C26 | C28 | 1.389307 |
| C27 | C28 | 1.387553 |
| C27 | H52 | 1.082327 |
| C28 | H53 | 1.082080 |
Solvation input
| CPCM Dielectric | -0.02936502Eh |
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 | -1210.10522304 | Eh |
| Nuclear Repulsion | 2441.53170675 | Eh |
| Electronic Energy | -3651.63692979 | Eh |
| One Electron Energy | -6494.44808639 | Eh |
| Two Electron Energy | 2842.81115660 | Eh |
| Potential Energy | -2414.81139905 | Eh |
| Kinetic Energy | 1204.70617600 | Eh |
| Virial Ratio | 2.00448163 | |
| Dispersion correction | -0.025273318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.30050 | -22.23903 | 1.06147 |
| y | 21.16583 | -21.52189 | -0.35606 |
| z | -1.91771 | 0.35613 | -1.56158 |
| μ [Debye] | 4.88398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10522304 | Eh |
| Final Single Point Energy | -1210.13049636 | |
| CPCM Dielectric | -0.02936502 | Eh |
| Nuclear Repulsion | 2441.53170675 | Eh |
| Dispersion correction | -0.025273318 | Eh |
Report data
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