GENERAL INFO
| Title: | Cyphenothrin_RR_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458680 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.347843 |
| O1 | C15 | 1.416582 |
| O2 | C11 | 1.204483 |
| O3 | C23 | 1.375473 |
| O3 | C20 | 1.359935 |
| N4 | C17 | 1.148634 |
| C5 | C6 | 1.490395 |
| C5 | C9 | 1.509539 |
| C5 | C8 | 1.508885 |
| C5 | C7 | 1.524118 |
| C6 | H29 | 1.086194 |
| C6 | C10 | 1.481763 |
| C6 | C7 | 1.520583 |
| C7 | H30 | 1.084104 |
| C7 | C11 | 1.467783 |
| C8 | H31 | 1.091928 |
| C8 | H33 | 1.091860 |
| C8 | H32 | 1.088242 |
| C9 | H36 | 1.089717 |
| C9 | H34 | 1.091955 |
| C9 | H35 | 1.092004 |
| C10 | C12 | 1.336287 |
| C10 | H37 | 1.085837 |
| C12 | C14 | 1.497989 |
| C12 | C13 | 1.497509 |
| C13 | H40 | 1.093417 |
| C13 | H38 | 1.088856 |
| C13 | H39 | 1.093318 |
| C14 | H42 | 1.093436 |
| C14 | H41 | 1.090090 |
| C14 | H43 | 1.093311 |
| C15 | H44 | 1.095403 |
| C15 | C17 | 1.465614 |
| C15 | C16 | 1.513947 |
| C16 | C19 | 1.384792 |
| C16 | C18 | 1.390693 |
| C18 | H45 | 1.082377 |
| C18 | C20 | 1.388088 |
| C19 | C21 | 1.389117 |
| C19 | H46 | 1.082851 |
| C20 | C22 | 1.392428 |
| C21 | H47 | 1.082083 |
| C21 | C22 | 1.382415 |
| C22 | H48 | 1.082813 |
| C23 | C25 | 1.386674 |
| C23 | C24 | 1.385780 |
| C24 | H49 | 1.082865 |
| C24 | C26 | 1.388294 |
| C25 | C27 | 1.387960 |
| C25 | H50 | 1.082982 |
| C26 | H51 | 1.082315 |
| C26 | C28 | 1.388303 |
| C27 | H52 | 1.082213 |
| C27 | C28 | 1.388610 |
| C28 | H53 | 1.082138 |
Solvation input
| CPCM Dielectric | -0.03026795Eh |
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 | -1210.10583366 | Eh |
| Nuclear Repulsion | 2546.10590549 | Eh |
| Electronic Energy | -3756.21173915 | Eh |
| One Electron Energy | -6703.55651611 | Eh |
| Two Electron Energy | 2947.34477696 | Eh |
| Potential Energy | -2414.81758871 | Eh |
| Kinetic Energy | 1204.71175505 | Eh |
| Virial Ratio | 2.00447748 | |
| Dispersion correction | -0.028008120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.60955 | -28.94586 | 1.66370 |
| y | 17.93735 | -17.68792 | 0.24943 |
| z | -3.65882 | 2.78404 | -0.87478 |
| μ [Debye] | 4.81960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10583366 | Eh |
| Final Single Point Energy | -1210.13384178 | |
| CPCM Dielectric | -0.03026795 | Eh |
| Nuclear Repulsion | 2546.10590549 | Eh |
| Dispersion correction | -0.028008120 | Eh |
Report data
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