GENERAL INFO
| Title: | Cyphenothrin_RR_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420614 |
| 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 | 1.352135 |
| O1 | C15 | 1.411955 |
| O2 | C11 | 1.204239 |
| O3 | C20 | 1.365119 |
| O3 | C23 | 1.367119 |
| N4 | C17 | 1.148452 |
| C5 | C6 | 1.491730 |
| C5 | C9 | 1.509810 |
| C5 | C8 | 1.507667 |
| C5 | C7 | 1.524589 |
| C6 | H29 | 1.088908 |
| C6 | C10 | 1.484593 |
| C6 | C7 | 1.515232 |
| C7 | H30 | 1.083540 |
| C7 | C11 | 1.467233 |
| C8 | H33 | 1.091879 |
| C8 | H31 | 1.087374 |
| C8 | H32 | 1.092243 |
| C9 | H34 | 1.091743 |
| C9 | H36 | 1.090022 |
| C9 | H35 | 1.092129 |
| C10 | H37 | 1.087735 |
| C10 | C12 | 1.335648 |
| C12 | C14 | 1.499074 |
| C12 | C13 | 1.498222 |
| C13 | H39 | 1.092008 |
| C13 | H40 | 1.086975 |
| C13 | H38 | 1.094040 |
| C14 | H43 | 1.093446 |
| C14 | H42 | 1.093589 |
| C14 | H41 | 1.090091 |
| C15 | C16 | 1.518160 |
| C15 | H44 | 1.094065 |
| C15 | C17 | 1.469813 |
| C16 | C19 | 1.390283 |
| C16 | C18 | 1.386636 |
| C18 | H45 | 1.082734 |
| C18 | C20 | 1.388616 |
| C19 | C21 | 1.385902 |
| C19 | H46 | 1.082888 |
| C20 | C22 | 1.385646 |
| C21 | C22 | 1.385953 |
| C21 | H47 | 1.081934 |
| C22 | H48 | 1.082600 |
| C23 | C24 | 1.390730 |
| C23 | C25 | 1.389367 |
| C24 | H49 | 1.082522 |
| C24 | C26 | 1.388535 |
| C25 | C27 | 1.386569 |
| C25 | H50 | 1.083029 |
| C26 | H51 | 1.082444 |
| C26 | C28 | 1.387802 |
| C27 | H52 | 1.082560 |
| C27 | C28 | 1.388515 |
| C28 | H53 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.03122425Eh |
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 | -1210.10241840 | Eh |
| Nuclear Repulsion | 2646.38696989 | Eh |
| Electronic Energy | -3856.48938829 | Eh |
| One Electron Energy | -6904.28254128 | Eh |
| Two Electron Energy | 3047.79315299 | Eh |
| Potential Energy | -2414.80677378 | Eh |
| Kinetic Energy | 1204.70435538 | Eh |
| Virial Ratio | 2.00448082 | |
| Dispersion correction | -0.032777827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.99118 | -28.35150 | 1.63968 |
| y | 8.65316 | -9.23770 | -0.58454 |
| z | -1.95376 | 0.32860 | -1.62516 |
| μ [Debye] | 6.05320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1024184 | Eh |
| Final Single Point Energy | -1210.13519623 | |
| CPCM Dielectric | -0.03122425 | Eh |
| Nuclear Repulsion | 2646.38696989 | Eh |
| Dispersion correction | -0.032777827 | Eh |
Report data
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