GENERAL INFO
| Title: | Cyphenothrin_RS_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420198 |
| 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 | 1.424442 |
| O1 | C10 | 1.426876 |
| O2 | C13 | 1.341462 |
| O2 | C16 | 1.422027 |
| O3 | C13 | 1.206383 |
| O4 | C21 | 1.362054 |
| O4 | C24 | 1.371117 |
| N5 | C18 | 1.148625 |
| C6 | C9 | 1.496791 |
| C6 | H30 | 1.085619 |
| C6 | C8 | 1.523383 |
| C6 | C7 | 1.489479 |
| C7 | C11 | 1.510366 |
| C7 | C8 | 1.522759 |
| C7 | C12 | 1.511916 |
| C8 | H31 | 1.083620 |
| C8 | C13 | 1.469357 |
| C9 | H32 | 1.089097 |
| C9 | C10 | 1.466013 |
| C10 | C15 | 1.505508 |
| C10 | C14 | 1.504146 |
| C11 | H33 | 1.091736 |
| C11 | H35 | 1.085908 |
| C11 | H34 | 1.091466 |
| C12 | H36 | 1.091746 |
| C12 | H38 | 1.090706 |
| C12 | H37 | 1.091805 |
| C14 | H39 | 1.090742 |
| C14 | H41 | 1.090300 |
| C14 | H40 | 1.092334 |
| C15 | H44 | 1.089298 |
| C15 | H42 | 1.091378 |
| C15 | H43 | 1.092094 |
| C16 | C18 | 1.467796 |
| C16 | H45 | 1.093578 |
| C16 | C17 | 1.506160 |
| C17 | C20 | 1.390379 |
| C17 | C19 | 1.386395 |
| C19 | C21 | 1.389164 |
| C19 | H46 | 1.083636 |
| C20 | C22 | 1.385301 |
| C20 | H47 | 1.083024 |
| C21 | C23 | 1.388614 |
| C22 | C23 | 1.388176 |
| C22 | H48 | 1.082007 |
| C23 | H49 | 1.082619 |
| C24 | C26 | 1.386522 |
| C24 | C25 | 1.389508 |
| C25 | H50 | 1.083196 |
| C25 | C27 | 1.387119 |
| C26 | C28 | 1.388087 |
| C26 | H51 | 1.082860 |
| C27 | C29 | 1.389012 |
| C27 | H52 | 1.082425 |
| C28 | C29 | 1.387697 |
| C28 | H53 | 1.082370 |
| C29 | H54 | 1.082123 |
Solvation input
| CPCM Dielectric | -0.03691648Eh |
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 | -1285.32626121 | Eh |
| Nuclear Repulsion | 2705.22187952 | Eh |
| Electronic Energy | -3990.54814073 | Eh |
| One Electron Energy | -7123.53443221 | Eh |
| Two Electron Energy | 3132.98629148 | Eh |
| Potential Energy | -2564.99896493 | Eh |
| Kinetic Energy | 1279.67270372 | Eh |
| Virial Ratio | 2.00441797 | |
| Dispersion correction | -0.030405687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.63094 | 14.43658 | 1.80565 |
| y | 14.86435 | -12.45482 | 2.40953 |
| z | -5.74848 | 6.10931 | 0.36083 |
| μ [Debye] | 7.70815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32626121 | Eh |
| Final Single Point Energy | -1285.3566669 | |
| CPCM Dielectric | -0.03691648 | Eh |
| Nuclear Repulsion | 2705.22187952 | Eh |
| Dispersion correction | -0.030405687 | Eh |
Report data
This HTML file
