GENERAL INFO
| Title: | Cyphenothrin_RR_CONF336_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420512 |
| 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 | 1.419174 |
| O1 | C11 | 1.347759 |
| O2 | C11 | 1.204403 |
| O3 | C23 | 1.370234 |
| O3 | C20 | 1.362509 |
| N4 | C17 | 1.148720 |
| C5 | C7 | 1.522116 |
| C5 | C9 | 1.509130 |
| C5 | C6 | 1.496180 |
| C5 | C8 | 1.508455 |
| C6 | C7 | 1.517529 |
| C6 | H29 | 1.085640 |
| C6 | C10 | 1.480768 |
| C7 | H30 | 1.084468 |
| C7 | C11 | 1.467344 |
| C8 | H32 | 1.087594 |
| C8 | H33 | 1.092020 |
| C8 | H31 | 1.091931 |
| C9 | H35 | 1.092001 |
| C9 | H36 | 1.089587 |
| C9 | H34 | 1.091625 |
| C10 | H37 | 1.086400 |
| C10 | C12 | 1.335988 |
| C12 | C14 | 1.498821 |
| C12 | C13 | 1.497685 |
| C13 | H40 | 1.093182 |
| C13 | H39 | 1.093267 |
| C13 | H38 | 1.088586 |
| C14 | H41 | 1.093386 |
| C14 | H42 | 1.093389 |
| C14 | H43 | 1.090089 |
| C15 | C17 | 1.467852 |
| C15 | C16 | 1.514009 |
| C15 | H44 | 1.093382 |
| C16 | C19 | 1.390641 |
| C16 | C18 | 1.386310 |
| C18 | C20 | 1.389612 |
| C18 | H45 | 1.082915 |
| C19 | C21 | 1.385625 |
| C19 | H46 | 1.082709 |
| C20 | C22 | 1.387258 |
| C21 | H47 | 1.081979 |
| C21 | C22 | 1.386123 |
| C22 | H48 | 1.082662 |
| C23 | C25 | 1.386934 |
| C23 | C24 | 1.390096 |
| C24 | H49 | 1.083160 |
| C24 | C26 | 1.387128 |
| C25 | H50 | 1.082835 |
| C25 | C27 | 1.387733 |
| C26 | H51 | 1.082350 |
| C26 | C28 | 1.388694 |
| C27 | C28 | 1.387472 |
| C27 | H52 | 1.082340 |
| C28 | H53 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03148036Eh |
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 | -1210.10507386 | Eh |
| Nuclear Repulsion | 2496.31423302 | Eh |
| Electronic Energy | -3706.41930687 | Eh |
| One Electron Energy | -6604.97689083 | Eh |
| Two Electron Energy | 2898.55758395 | Eh |
| Potential Energy | -2414.82231106 | Eh |
| Kinetic Energy | 1204.71723720 | Eh |
| Virial Ratio | 2.00447228 | |
| Dispersion correction | -0.025618249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.27394 | -30.53703 | 0.73691 |
| y | 23.61090 | -22.03273 | 1.57817 |
| z | -5.10251 | 3.33025 | -1.77226 |
| μ [Debye] | 6.31603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10507386 | Eh |
| Final Single Point Energy | -1210.1306921 | |
| CPCM Dielectric | -0.03148036 | Eh |
| Nuclear Repulsion | 2496.31423302 | Eh |
| Dispersion correction | -0.025618249 | Eh |
Report data
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