GENERAL INFO
| Title: | Cyphenothrin_RR_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413626 |
| 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 | 1.351168 |
| O1 | C15 | 1.416722 |
| O2 | C11 | 1.203101 |
| O3 | C23 | 1.369842 |
| O3 | C20 | 1.362769 |
| N4 | C17 | 1.148081 |
| C5 | C9 | 1.507832 |
| C5 | C8 | 1.508218 |
| C5 | C6 | 1.498417 |
| C5 | C7 | 1.525120 |
| C6 | C10 | 1.485649 |
| C6 | H29 | 1.086715 |
| C6 | C7 | 1.505391 |
| C7 | H30 | 1.085055 |
| C7 | C11 | 1.469954 |
| C8 | H32 | 1.091954 |
| C8 | H31 | 1.088503 |
| C8 | H33 | 1.092503 |
| C9 | H34 | 1.089798 |
| C9 | H36 | 1.092452 |
| C9 | H35 | 1.091729 |
| C10 | H37 | 1.086328 |
| C10 | C12 | 1.335371 |
| C12 | C13 | 1.497705 |
| C12 | C14 | 1.497928 |
| C13 | H39 | 1.089199 |
| C13 | H40 | 1.093466 |
| C13 | H38 | 1.093385 |
| C14 | H42 | 1.093408 |
| C14 | H41 | 1.093242 |
| C14 | H43 | 1.090087 |
| C15 | H44 | 1.095689 |
| C15 | C16 | 1.516036 |
| C15 | C17 | 1.465200 |
| C16 | C19 | 1.388616 |
| C16 | C18 | 1.389774 |
| C18 | H45 | 1.082415 |
| C18 | C20 | 1.387882 |
| C19 | H46 | 1.082610 |
| C19 | C21 | 1.387624 |
| C20 | C22 | 1.388352 |
| C21 | C22 | 1.383983 |
| C21 | H47 | 1.081891 |
| C22 | H48 | 1.082569 |
| C23 | C24 | 1.387277 |
| C23 | C25 | 1.389867 |
| C24 | H49 | 1.082902 |
| C24 | C26 | 1.387811 |
| C25 | C27 | 1.387263 |
| C25 | H50 | 1.082967 |
| C26 | H51 | 1.082382 |
| C26 | C28 | 1.387777 |
| C27 | H52 | 1.082402 |
| C27 | C28 | 1.388677 |
| C28 | H53 | 1.082048 |
Solvation input
| CPCM Dielectric | -0.02850189Eh |
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 | -1210.10527827 | Eh |
| Nuclear Repulsion | 2528.26062229 | Eh |
| Electronic Energy | -3738.36590057 | Eh |
| One Electron Energy | -6667.36443590 | Eh |
| Two Electron Energy | 2928.99853533 | Eh |
| Potential Energy | -2414.80131835 | Eh |
| Kinetic Energy | 1204.69604008 | Eh |
| Virial Ratio | 2.00449013 | |
| Dispersion correction | -0.028540436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.54241 | -35.66562 | 1.87679 |
| y | 8.80127 | -10.04985 | -1.24858 |
| z | 4.19078 | -4.34802 | -0.15723 |
| μ [Debye] | 5.74358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10527827 | Eh |
| Final Single Point Energy | -1210.13381871 | |
| CPCM Dielectric | -0.02850189 | Eh |
| Nuclear Repulsion | 2528.26062229 | Eh |
| Dispersion correction | -0.028540436 | Eh |
Report data
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