GENERAL INFO
| Title: | Cyphenothrin_RS_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413388 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424374 |
| O1 | C10 | 1.423794 |
| O2 | C13 | 1.347760 |
| O2 | C16 | 1.420102 |
| O3 | C13 | 1.204367 |
| O4 | C24 | 1.369602 |
| O4 | C21 | 1.363623 |
| N5 | C18 | 1.148522 |
| C6 | H30 | 1.085939 |
| C6 | C9 | 1.496024 |
| C6 | C7 | 1.489930 |
| C6 | C8 | 1.526099 |
| C7 | C8 | 1.517691 |
| C7 | C11 | 1.509782 |
| C7 | C12 | 1.510798 |
| C8 | C13 | 1.468792 |
| C8 | H31 | 1.083384 |
| C9 | C10 | 1.467874 |
| C9 | H32 | 1.088281 |
| C10 | C15 | 1.505199 |
| C10 | C14 | 1.505385 |
| C11 | H33 | 1.085486 |
| C11 | H35 | 1.092050 |
| C11 | H34 | 1.091648 |
| C12 | H38 | 1.090712 |
| C12 | H36 | 1.091969 |
| C12 | H37 | 1.091815 |
| C14 | H40 | 1.090489 |
| C14 | H41 | 1.092183 |
| C14 | H39 | 1.091085 |
| C15 | H44 | 1.091961 |
| C15 | H43 | 1.091786 |
| C15 | H42 | 1.089925 |
| C16 | H45 | 1.095063 |
| C16 | C18 | 1.464989 |
| C16 | C17 | 1.512539 |
| C17 | C20 | 1.386548 |
| C17 | C19 | 1.388909 |
| C19 | H46 | 1.083652 |
| C19 | C21 | 1.387714 |
| C20 | C22 | 1.387506 |
| C20 | H47 | 1.082582 |
| C21 | C23 | 1.389139 |
| C22 | H48 | 1.081981 |
| C22 | C23 | 1.385261 |
| C23 | H49 | 1.082707 |
| C24 | C25 | 1.390128 |
| C24 | C26 | 1.387378 |
| C25 | H50 | 1.082926 |
| C25 | C27 | 1.387062 |
| C26 | H51 | 1.083099 |
| C26 | C28 | 1.387779 |
| C27 | C29 | 1.388863 |
| C27 | H52 | 1.082936 |
| C28 | C29 | 1.388130 |
| C28 | H53 | 1.082383 |
| C29 | H54 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03758217Eh |
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 | -1285.32571223 | Eh |
| Nuclear Repulsion | 2811.29190449 | Eh |
| Electronic Energy | -4096.61761671 | Eh |
| One Electron Energy | -7336.15744722 | Eh |
| Two Electron Energy | 3239.53983051 | Eh |
| Potential Energy | -2564.99586869 | Eh |
| Kinetic Energy | 1279.67015646 | Eh |
| Virial Ratio | 2.00441954 | |
| Dispersion correction | -0.031708083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.48507 | 14.53987 | 0.05480 |
| y | 28.38822 | -26.55161 | 1.83661 |
| z | -4.90369 | 4.21870 | -0.68500 |
| μ [Debye] | 4.98435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32571223 | Eh |
| Final Single Point Energy | -1285.35742031 | |
| CPCM Dielectric | -0.03758217 | Eh |
| Nuclear Repulsion | 2811.29190449 | Eh |
| Dispersion correction | -0.031708083 | Eh |
Report data
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