GENERAL INFO
| Title: | Cyphenothrin_RR_CONF715_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413594 |
| 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 | 1.347529 |
| O1 | C15 | 1.417156 |
| O2 | C11 | 1.206219 |
| O3 | C20 | 1.359966 |
| O3 | C23 | 1.372294 |
| N4 | C17 | 1.149052 |
| C5 | C7 | 1.523157 |
| C5 | C9 | 1.510450 |
| C5 | C6 | 1.486370 |
| C5 | C8 | 1.508751 |
| C6 | C7 | 1.525388 |
| C6 | C10 | 1.484415 |
| C6 | H29 | 1.087269 |
| C7 | H30 | 1.083702 |
| C7 | C11 | 1.465471 |
| C8 | H31 | 1.091820 |
| C8 | H32 | 1.087591 |
| C8 | H33 | 1.091834 |
| C9 | H35 | 1.091938 |
| C9 | H36 | 1.090040 |
| C9 | H34 | 1.091467 |
| C10 | C12 | 1.335791 |
| C10 | H37 | 1.086281 |
| C12 | C14 | 1.497665 |
| C12 | C13 | 1.497373 |
| C13 | H38 | 1.093403 |
| C13 | H40 | 1.093446 |
| C13 | H39 | 1.089062 |
| C14 | H41 | 1.093344 |
| C14 | H43 | 1.093322 |
| C14 | H42 | 1.090042 |
| C15 | C17 | 1.470730 |
| C15 | H44 | 1.094399 |
| C15 | C16 | 1.508803 |
| C16 | C19 | 1.385496 |
| C16 | C18 | 1.391633 |
| C18 | H45 | 1.083294 |
| C18 | C20 | 1.386697 |
| C19 | H46 | 1.082381 |
| C19 | C21 | 1.389466 |
| C20 | C22 | 1.392333 |
| C21 | C22 | 1.382584 |
| C21 | H47 | 1.081925 |
| C22 | H48 | 1.082786 |
| C23 | C24 | 1.385733 |
| C23 | C25 | 1.389070 |
| C24 | H49 | 1.082823 |
| C24 | C26 | 1.388538 |
| C25 | H50 | 1.083293 |
| C25 | C27 | 1.386815 |
| C26 | C28 | 1.387404 |
| C26 | H51 | 1.082382 |
| C27 | H52 | 1.082326 |
| C27 | C28 | 1.389206 |
| C28 | H53 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.03107158Eh |
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 | -1210.10661912 | Eh |
| Nuclear Repulsion | 2491.32615239 | Eh |
| Electronic Energy | -3701.43277151 | Eh |
| One Electron Energy | -6594.29091209 | Eh |
| Two Electron Energy | 2892.85814058 | Eh |
| Potential Energy | -2414.81526486 | Eh |
| Kinetic Energy | 1204.70864574 | Eh |
| Virial Ratio | 2.00448073 | |
| Dispersion correction | -0.025223441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.12378 | -26.36031 | 0.76347 |
| y | 17.54509 | -17.75348 | -0.20840 |
| z | -2.70926 | 0.74595 | -1.96330 |
| μ [Debye] | 5.38050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10661912 | Eh |
| Final Single Point Energy | -1210.13184256 | |
| CPCM Dielectric | -0.03107158 | Eh |
| Nuclear Repulsion | 2491.32615239 | Eh |
| Dispersion correction | -0.025223441 | Eh |
Report data
This HTML file
