GENERAL INFO
| Title: | Cyphenothrin_RR_CONF614_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420434 |
| 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 | 1.424062 |
| O1 | C11 | 1.348154 |
| O2 | C11 | 1.205453 |
| O3 | C23 | 1.368449 |
| O3 | C20 | 1.361481 |
| N4 | C17 | 1.148509 |
| C5 | C7 | 1.525462 |
| C5 | C9 | 1.509672 |
| C5 | C8 | 1.508280 |
| C5 | C6 | 1.487559 |
| C6 | C7 | 1.519208 |
| C6 | C10 | 1.485920 |
| C6 | H29 | 1.088113 |
| C7 | H30 | 1.083843 |
| C7 | C11 | 1.467124 |
| C8 | H31 | 1.091820 |
| C8 | H32 | 1.087640 |
| C8 | H33 | 1.091958 |
| C9 | H35 | 1.091671 |
| C9 | H36 | 1.092025 |
| C9 | H34 | 1.090104 |
| C10 | H37 | 1.086666 |
| C10 | C12 | 1.335358 |
| C12 | C13 | 1.497778 |
| C12 | C14 | 1.497926 |
| C13 | H38 | 1.092735 |
| C13 | H40 | 1.093904 |
| C13 | H39 | 1.088960 |
| C14 | H42 | 1.090142 |
| C14 | H41 | 1.093293 |
| C14 | H43 | 1.093224 |
| C15 | C16 | 1.508318 |
| C15 | H44 | 1.093693 |
| C15 | C17 | 1.464302 |
| C16 | C19 | 1.389897 |
| C16 | C18 | 1.387841 |
| C18 | C20 | 1.388303 |
| C18 | H45 | 1.083254 |
| C19 | H46 | 1.083091 |
| C19 | C21 | 1.386130 |
| C20 | C22 | 1.389648 |
| C21 | C22 | 1.386698 |
| C21 | H47 | 1.082017 |
| C22 | H48 | 1.082352 |
| C23 | C24 | 1.387824 |
| C23 | C25 | 1.389959 |
| C24 | H49 | 1.082919 |
| C24 | C26 | 1.387128 |
| C25 | C27 | 1.387918 |
| C25 | H50 | 1.082823 |
| C26 | H51 | 1.082378 |
| C26 | C28 | 1.388107 |
| C27 | C28 | 1.388360 |
| C27 | H52 | 1.082487 |
| C28 | H53 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.02772832Eh |
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 | -1210.10546385 | Eh |
| Nuclear Repulsion | 2427.08985642 | Eh |
| Electronic Energy | -3637.19532027 | Eh |
| One Electron Energy | -6465.43215419 | Eh |
| Two Electron Energy | 2828.23683391 | Eh |
| Potential Energy | -2414.80869090 | Eh |
| Kinetic Energy | 1204.70322705 | Eh |
| Virial Ratio | 2.00448429 | |
| Dispersion correction | -0.024855450 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.21976 | -24.53527 | 1.68449 |
| y | 19.87906 | -20.98143 | -1.10237 |
| z | 7.68579 | -7.11945 | 0.56634 |
| μ [Debye] | 5.31562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10546385 | Eh |
| Final Single Point Energy | -1210.1303193 | |
| CPCM Dielectric | -0.02772832 | Eh |
| Nuclear Repulsion | 2427.08985642 | Eh |
| Dispersion correction | -0.024855450 | Eh |
Report data
This HTML file
