GENERAL INFO
| Title: | Cyphenothrin_RR_CONF698_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413599 |
| 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 | 1.417427 |
| O1 | C11 | 1.346756 |
| O2 | C11 | 1.205666 |
| O3 | C20 | 1.361808 |
| O3 | C23 | 1.371262 |
| N4 | C17 | 1.148847 |
| C5 | C7 | 1.523494 |
| C5 | C9 | 1.509526 |
| C5 | C6 | 1.489113 |
| C5 | C8 | 1.508337 |
| C6 | C7 | 1.517398 |
| C6 | C10 | 1.486129 |
| C6 | H29 | 1.088097 |
| C7 | H30 | 1.084044 |
| C7 | C11 | 1.466066 |
| C8 | H31 | 1.091912 |
| C8 | H32 | 1.087649 |
| C8 | H33 | 1.092056 |
| C9 | H34 | 1.092168 |
| C9 | H35 | 1.090339 |
| C9 | H36 | 1.091664 |
| C10 | H37 | 1.086923 |
| C10 | C12 | 1.335299 |
| C12 | C14 | 1.498401 |
| C12 | C13 | 1.498075 |
| C13 | H40 | 1.092929 |
| C13 | H38 | 1.088046 |
| C13 | H39 | 1.093936 |
| C14 | H41 | 1.093063 |
| C14 | H42 | 1.093302 |
| C14 | H43 | 1.089929 |
| C15 | H44 | 1.094455 |
| C15 | C17 | 1.470362 |
| C15 | C16 | 1.508320 |
| C16 | C19 | 1.386100 |
| C16 | C18 | 1.390142 |
| C18 | C20 | 1.386772 |
| C18 | H45 | 1.083510 |
| C19 | H46 | 1.082433 |
| C19 | C21 | 1.388814 |
| C20 | C22 | 1.390849 |
| C21 | C22 | 1.383704 |
| C21 | H47 | 1.081864 |
| C22 | H48 | 1.082744 |
| C23 | C25 | 1.385824 |
| C23 | C24 | 1.389462 |
| C24 | H49 | 1.082615 |
| C24 | C26 | 1.386617 |
| C25 | H50 | 1.082710 |
| C25 | C27 | 1.388311 |
| C26 | H51 | 1.082229 |
| C26 | C28 | 1.388748 |
| C27 | H52 | 1.081999 |
| C27 | C28 | 1.387278 |
| C28 | H53 | 1.081947 |
Solvation input
| CPCM Dielectric | -0.03154869Eh |
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 | -1210.10622763 | Eh |
| Nuclear Repulsion | 2518.40425673 | Eh |
| Electronic Energy | -3728.51048436 | Eh |
| One Electron Energy | -6648.06675442 | Eh |
| Two Electron Energy | 2919.55627006 | Eh |
| Potential Energy | -2414.82997406 | Eh |
| Kinetic Energy | 1204.72374643 | Eh |
| Virial Ratio | 2.00446781 | |
| Dispersion correction | -0.026121320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.88209 | -27.69694 | 1.18515 |
| y | 14.58123 | -15.09320 | -0.51196 |
| z | -4.16784 | 1.83742 | -2.33042 |
| μ [Debye] | 6.77167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10622763 | Eh |
| Final Single Point Energy | -1210.13234895 | |
| CPCM Dielectric | -0.03154869 | Eh |
| Nuclear Repulsion | 2518.40425673 | Eh |
| Dispersion correction | -0.026121320 | Eh |
Report data
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