GENERAL INFO
| Title: | Cyphenothrin_RR_CONF635_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458748 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.348158 |
| O1 | C15 | 1.414967 |
| O2 | C11 | 1.206160 |
| O3 | C20 | 1.361087 |
| O3 | C23 | 1.370802 |
| N4 | C17 | 1.148755 |
| C5 | C7 | 1.524679 |
| C5 | C9 | 1.509351 |
| C5 | C6 | 1.487896 |
| C5 | C8 | 1.508475 |
| C6 | C7 | 1.518003 |
| C6 | C10 | 1.486144 |
| C6 | H29 | 1.088146 |
| C7 | H30 | 1.083974 |
| C7 | C11 | 1.466109 |
| C8 | H31 | 1.091943 |
| C8 | H32 | 1.087979 |
| C8 | H33 | 1.091977 |
| C9 | H35 | 1.092000 |
| C9 | H36 | 1.090142 |
| C9 | H34 | 1.091656 |
| C10 | C12 | 1.335602 |
| C10 | H37 | 1.086725 |
| C12 | C14 | 1.497966 |
| C12 | C13 | 1.498369 |
| C13 | H39 | 1.092648 |
| C13 | H38 | 1.094034 |
| C13 | H40 | 1.088706 |
| C14 | H41 | 1.093226 |
| C14 | H42 | 1.093406 |
| C14 | H43 | 1.090003 |
| C15 | C17 | 1.471032 |
| C15 | H44 | 1.094307 |
| C15 | C16 | 1.509699 |
| C16 | C19 | 1.386540 |
| C16 | C18 | 1.390745 |
| C18 | H45 | 1.082829 |
| C18 | C20 | 1.387683 |
| C19 | H46 | 1.082462 |
| C19 | C21 | 1.388344 |
| C20 | C22 | 1.391271 |
| C21 | C22 | 1.383321 |
| C21 | H47 | 1.081929 |
| C22 | H48 | 1.082741 |
| C23 | C24 | 1.389390 |
| C23 | C25 | 1.386571 |
| C24 | C26 | 1.387032 |
| C24 | H49 | 1.083266 |
| C25 | H50 | 1.082836 |
| C25 | C27 | 1.388105 |
| C26 | H51 | 1.082368 |
| C26 | C28 | 1.389110 |
| C27 | H52 | 1.082452 |
| C27 | C28 | 1.387584 |
| C28 | H53 | 1.082085 |
Solvation input
| CPCM Dielectric | -0.03064792Eh |
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 | -1210.10636203 | Eh |
| Nuclear Repulsion | 2494.88490263 | Eh |
| Electronic Energy | -3704.99126466 | Eh |
| One Electron Energy | -6601.23148693 | Eh |
| Two Electron Energy | 2896.24022227 | Eh |
| Potential Energy | -2414.81077379 | Eh |
| Kinetic Energy | 1204.70441176 | Eh |
| Virial Ratio | 2.00448405 | |
| Dispersion correction | -0.025516572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.96562 | -26.20269 | 0.76293 |
| y | 16.77232 | -17.03278 | -0.26047 |
| z | -2.87148 | 0.89603 | -1.97545 |
| μ [Debye] | 5.42322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10636203 | Eh |
| Final Single Point Energy | -1210.1318786 | |
| CPCM Dielectric | -0.03064792 | Eh |
| Nuclear Repulsion | 2494.88490263 | Eh |
| Dispersion correction | -0.025516572 | Eh |
Report data
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