GENERAL INFO
| Title: | Cyphenothrin_RR_CONF800_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413580 |
| 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 | 1.420819 |
| O1 | C11 | 1.346848 |
| O2 | C11 | 1.205718 |
| O3 | C23 | 1.368641 |
| O3 | C20 | 1.365696 |
| N4 | C17 | 1.148835 |
| C5 | C6 | 1.486296 |
| C5 | C8 | 1.508489 |
| C5 | C9 | 1.509933 |
| C5 | C7 | 1.522950 |
| C6 | H29 | 1.086788 |
| C6 | C10 | 1.482782 |
| C6 | C7 | 1.525399 |
| C7 | H30 | 1.083742 |
| C7 | C11 | 1.466163 |
| C8 | H33 | 1.088112 |
| C8 | H31 | 1.091766 |
| C8 | H32 | 1.091700 |
| C9 | H36 | 1.091569 |
| C9 | H35 | 1.090027 |
| C9 | H34 | 1.092003 |
| C10 | H37 | 1.086122 |
| C10 | C12 | 1.336248 |
| C12 | C13 | 1.499473 |
| C12 | C14 | 1.497311 |
| C13 | H38 | 1.094131 |
| C13 | H40 | 1.092233 |
| C13 | H39 | 1.089414 |
| C14 | H41 | 1.093276 |
| C14 | H43 | 1.093441 |
| C14 | H42 | 1.090018 |
| C15 | C17 | 1.467176 |
| C15 | H44 | 1.092855 |
| C15 | C16 | 1.511634 |
| C16 | C19 | 1.390974 |
| C16 | C18 | 1.388256 |
| C18 | C20 | 1.387128 |
| C18 | H45 | 1.082961 |
| C19 | H46 | 1.082951 |
| C19 | C21 | 1.385744 |
| C20 | C22 | 1.388386 |
| C21 | H47 | 1.081935 |
| C21 | C22 | 1.385943 |
| C22 | H48 | 1.082854 |
| C23 | C25 | 1.389915 |
| C23 | C24 | 1.387964 |
| C24 | C26 | 1.387458 |
| C24 | H49 | 1.082890 |
| C25 | C27 | 1.387580 |
| C25 | H50 | 1.083089 |
| C26 | H51 | 1.082428 |
| C26 | C28 | 1.388192 |
| C27 | H52 | 1.082599 |
| C27 | C28 | 1.388209 |
| C28 | H53 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03218722Eh |
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 | -1210.10333245 | Eh |
| Nuclear Repulsion | 2539.93702558 | Eh |
| Electronic Energy | -3750.04035804 | Eh |
| One Electron Energy | -6691.50892251 | Eh |
| Two Electron Energy | 2941.46856447 | Eh |
| Potential Energy | -2414.81830776 | Eh |
| Kinetic Energy | 1204.71497531 | Eh |
| Virial Ratio | 2.00447272 | |
| Dispersion correction | -0.027861437 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.95154 | -26.48027 | 1.47127 |
| y | 12.76450 | -12.79920 | -0.03470 |
| z | -11.65292 | 8.56074 | -3.09218 |
| μ [Debye] | 8.70447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10333245 | Eh |
| Final Single Point Energy | -1210.13119389 | |
| CPCM Dielectric | -0.03218722 | Eh |
| Nuclear Repulsion | 2539.93702558 | Eh |
| Dispersion correction | -0.027861437 | Eh |
Report data
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