GENERAL INFO
| Title: | Cyphenothrin_RR_CONF392_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413676 |
| 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 | 1.418375 |
| O1 | C11 | 1.349086 |
| O2 | C11 | 1.204210 |
| O3 | C20 | 1.362262 |
| O3 | C23 | 1.369187 |
| N4 | C17 | 1.148416 |
| C5 | C7 | 1.521050 |
| C5 | C9 | 1.509878 |
| C5 | C8 | 1.509321 |
| C5 | C6 | 1.496466 |
| C6 | C7 | 1.521236 |
| C6 | H29 | 1.084993 |
| C6 | C10 | 1.477703 |
| C7 | C11 | 1.467487 |
| C7 | H30 | 1.084374 |
| C8 | H33 | 1.091914 |
| C8 | H32 | 1.087281 |
| C8 | H31 | 1.091855 |
| C9 | H35 | 1.092001 |
| C9 | H36 | 1.089316 |
| C9 | H34 | 1.091786 |
| C10 | H37 | 1.086266 |
| C10 | C12 | 1.337023 |
| C12 | C14 | 1.499530 |
| C12 | C13 | 1.498253 |
| C13 | H38 | 1.092799 |
| C13 | H40 | 1.091805 |
| C13 | H39 | 1.087521 |
| C14 | H41 | 1.093497 |
| C14 | H42 | 1.093292 |
| C14 | H43 | 1.090111 |
| C15 | H44 | 1.093402 |
| C15 | C17 | 1.467899 |
| C15 | C16 | 1.514659 |
| C16 | C18 | 1.386194 |
| C16 | C19 | 1.390851 |
| C18 | H45 | 1.082984 |
| C18 | C20 | 1.389759 |
| C19 | C21 | 1.385596 |
| C19 | H46 | 1.082514 |
| C20 | C22 | 1.387298 |
| C21 | H47 | 1.082052 |
| C21 | C22 | 1.386020 |
| C22 | H48 | 1.082709 |
| C23 | C25 | 1.387466 |
| C23 | C24 | 1.389692 |
| C24 | H49 | 1.083085 |
| C24 | C26 | 1.387438 |
| C25 | C27 | 1.387571 |
| C25 | H50 | 1.082966 |
| C26 | H51 | 1.082378 |
| C26 | C28 | 1.388291 |
| C27 | C28 | 1.387731 |
| C27 | H52 | 1.082394 |
| C28 | H53 | 1.082054 |
Solvation input
| CPCM Dielectric | -0.03156267Eh |
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 | -1210.10520765 | Eh |
| Nuclear Repulsion | 2485.45009168 | Eh |
| Electronic Energy | -3695.55529933 | Eh |
| One Electron Energy | -6583.20331890 | Eh |
| Two Electron Energy | 2887.64801957 | Eh |
| Potential Energy | -2414.81839050 | Eh |
| Kinetic Energy | 1204.71318284 | Eh |
| Virial Ratio | 2.00447577 | |
| Dispersion correction | -0.025298998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.23542 | -29.54632 | 0.68911 |
| y | 24.53186 | -22.97225 | 1.55961 |
| z | -5.30829 | 3.56542 | -1.74286 |
| μ [Debye] | 6.19741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10520765 | Eh |
| Final Single Point Energy | -1210.13050665 | |
| CPCM Dielectric | -0.03156267 | Eh |
| Nuclear Repulsion | 2485.45009168 | Eh |
| Dispersion correction | -0.025298998 | Eh |
Report data
This HTML file
