GENERAL INFO
| Title: | Cyphenothrin_RS_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413384 |
| 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 | 1.424300 |
| O1 | C10 | 1.427453 |
| O2 | C13 | 1.341084 |
| O2 | C16 | 1.417206 |
| O3 | C13 | 1.206617 |
| O4 | C21 | 1.361857 |
| O4 | C24 | 1.369657 |
| N5 | C18 | 1.149084 |
| C6 | C7 | 1.489485 |
| C6 | C9 | 1.496716 |
| C6 | H30 | 1.085534 |
| C6 | C8 | 1.524334 |
| C7 | C11 | 1.509572 |
| C7 | C12 | 1.512037 |
| C7 | C8 | 1.522569 |
| C8 | H31 | 1.083641 |
| C8 | C13 | 1.469425 |
| C9 | H32 | 1.088957 |
| C9 | C10 | 1.466503 |
| C10 | C15 | 1.505345 |
| C10 | C14 | 1.504624 |
| C11 | H33 | 1.091426 |
| C11 | H35 | 1.091766 |
| C11 | H34 | 1.085914 |
| C12 | H38 | 1.091675 |
| C12 | H37 | 1.091821 |
| C12 | H36 | 1.090646 |
| C14 | H41 | 1.090352 |
| C14 | H40 | 1.092292 |
| C14 | H39 | 1.090631 |
| C15 | H43 | 1.089189 |
| C15 | H42 | 1.092004 |
| C15 | H44 | 1.091510 |
| C16 | C17 | 1.508847 |
| C16 | H45 | 1.094118 |
| C16 | C18 | 1.469357 |
| C17 | C19 | 1.386250 |
| C17 | C20 | 1.390306 |
| C19 | C21 | 1.389179 |
| C19 | H46 | 1.083781 |
| C20 | H47 | 1.081899 |
| C20 | C22 | 1.385736 |
| C21 | C23 | 1.388629 |
| C22 | C23 | 1.387594 |
| C22 | H48 | 1.082029 |
| C23 | H49 | 1.082518 |
| C24 | C26 | 1.387380 |
| C24 | C25 | 1.389661 |
| C25 | C27 | 1.387372 |
| C25 | H50 | 1.082923 |
| C26 | C28 | 1.387646 |
| C26 | H51 | 1.082904 |
| C27 | H52 | 1.082456 |
| C27 | C29 | 1.388601 |
| C28 | H53 | 1.082426 |
| C28 | C29 | 1.387833 |
| C29 | H54 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03725215Eh |
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 | -1285.32597195 | Eh |
| Nuclear Repulsion | 2684.22276113 | Eh |
| Electronic Energy | -3969.54873308 | Eh |
| One Electron Energy | -7081.58759463 | Eh |
| Two Electron Energy | 3112.03886155 | Eh |
| Potential Energy | -2564.99424191 | Eh |
| Kinetic Energy | 1279.66826997 | Eh |
| Virial Ratio | 2.00442123 | |
| Dispersion correction | -0.030312511 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.89677 | 16.97338 | 1.07661 |
| y | 9.99994 | -7.68939 | 2.31055 |
| z | -6.91055 | 7.42823 | 0.51767 |
| μ [Debye] | 6.61147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32597195 | Eh |
| Final Single Point Energy | -1285.35628446 | |
| CPCM Dielectric | -0.03725215 | Eh |
| Nuclear Repulsion | 2684.22276113 | Eh |
| Dispersion correction | -0.030312511 | Eh |
Report data
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