GENERAL INFO
| Title: | Cyphenothrin_RR_CONF822_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413574 |
| 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 | 1.417446 |
| O1 | C11 | 1.347671 |
| O2 | C11 | 1.205641 |
| O3 | C20 | 1.362461 |
| O3 | C23 | 1.370058 |
| N4 | C17 | 1.148881 |
| C5 | C6 | 1.487838 |
| C5 | C8 | 1.508310 |
| C5 | C9 | 1.509892 |
| C5 | C7 | 1.525253 |
| C6 | H29 | 1.088190 |
| C6 | C10 | 1.485743 |
| C6 | C7 | 1.518815 |
| C7 | H30 | 1.084000 |
| C7 | C11 | 1.466488 |
| C8 | H31 | 1.091904 |
| C8 | H33 | 1.087779 |
| C8 | H32 | 1.091869 |
| C9 | H34 | 1.091560 |
| C9 | H35 | 1.092071 |
| C9 | H36 | 1.090150 |
| C10 | C12 | 1.335493 |
| C10 | H37 | 1.086834 |
| C12 | C14 | 1.498031 |
| C12 | C13 | 1.498295 |
| C13 | H38 | 1.093795 |
| C13 | H39 | 1.092645 |
| C13 | H40 | 1.088579 |
| C14 | H41 | 1.093365 |
| C14 | H42 | 1.090042 |
| C14 | H43 | 1.093184 |
| C15 | C17 | 1.470603 |
| C15 | C16 | 1.508536 |
| C15 | H44 | 1.094196 |
| C16 | C19 | 1.387135 |
| C16 | C18 | 1.389708 |
| C18 | H45 | 1.083689 |
| C18 | C20 | 1.386475 |
| C19 | H46 | 1.082528 |
| C19 | C21 | 1.388098 |
| C20 | C22 | 1.391793 |
| C21 | C22 | 1.384569 |
| C21 | H47 | 1.081954 |
| C22 | H48 | 1.082510 |
| C23 | C25 | 1.386885 |
| C23 | C24 | 1.389681 |
| C24 | H49 | 1.083028 |
| C24 | C26 | 1.387166 |
| C25 | C27 | 1.388009 |
| C25 | H50 | 1.082840 |
| C26 | H51 | 1.082383 |
| C26 | C28 | 1.388797 |
| C27 | H52 | 1.082369 |
| C27 | C28 | 1.387713 |
| C28 | H53 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03136280Eh |
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 | -1210.10647764 | Eh |
| Nuclear Repulsion | 2415.39971350 | Eh |
| Electronic Energy | -3625.50619114 | Eh |
| One Electron Energy | -6442.27496677 | Eh |
| Two Electron Energy | 2816.76877563 | Eh |
| Potential Energy | -2414.81345261 | Eh |
| Kinetic Energy | 1204.70697497 | Eh |
| Virial Ratio | 2.00448200 | |
| Dispersion correction | -0.024681594 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.32390 | -23.28088 | 1.04303 |
| y | 18.83221 | -19.94789 | -1.11568 |
| z | -2.24849 | -0.21581 | -2.46429 |
| μ [Debye] | 7.36920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10647764 | Eh |
| Final Single Point Energy | -1210.13115924 | |
| CPCM Dielectric | -0.0313628 | Eh |
| Nuclear Repulsion | 2415.3997135 | Eh |
| Dispersion correction | -0.024681594 | Eh |
Report data
This HTML file
