GENERAL INFO
| Title: | Cyphenothrin_RR_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413614 |
| 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 | 1.414721 |
| O1 | C11 | 1.351716 |
| O2 | C11 | 1.203469 |
| O3 | C20 | 1.363505 |
| O3 | C23 | 1.370145 |
| N4 | C17 | 1.148148 |
| C5 | C7 | 1.526132 |
| C5 | C8 | 1.508587 |
| C5 | C9 | 1.508913 |
| C5 | C6 | 1.490438 |
| C6 | C7 | 1.512739 |
| C6 | C10 | 1.486832 |
| C6 | H29 | 1.087978 |
| C7 | H30 | 1.084307 |
| C7 | C11 | 1.467709 |
| C8 | H33 | 1.092150 |
| C8 | H31 | 1.088291 |
| C8 | H32 | 1.091729 |
| C9 | H36 | 1.090169 |
| C9 | H35 | 1.092135 |
| C9 | H34 | 1.091677 |
| C10 | C12 | 1.335286 |
| C10 | H37 | 1.086749 |
| C12 | C14 | 1.497901 |
| C12 | C13 | 1.497659 |
| C13 | H40 | 1.092950 |
| C13 | H39 | 1.093629 |
| C13 | H38 | 1.088531 |
| C14 | H41 | 1.093274 |
| C14 | H43 | 1.090122 |
| C14 | H42 | 1.093373 |
| C15 | C17 | 1.465582 |
| C15 | C16 | 1.517147 |
| C15 | H44 | 1.095881 |
| C16 | C18 | 1.388912 |
| C16 | C19 | 1.389764 |
| C18 | H45 | 1.082429 |
| C18 | C20 | 1.389737 |
| C19 | H46 | 1.082778 |
| C19 | C21 | 1.386345 |
| C20 | C22 | 1.387249 |
| C21 | C22 | 1.384720 |
| C21 | H47 | 1.081885 |
| C22 | H48 | 1.082500 |
| C23 | C25 | 1.387225 |
| C23 | C24 | 1.389625 |
| C24 | H49 | 1.083068 |
| C24 | C26 | 1.387379 |
| C25 | H50 | 1.082888 |
| C25 | C27 | 1.388161 |
| C26 | H51 | 1.082405 |
| C26 | C28 | 1.388833 |
| C27 | H52 | 1.082402 |
| C27 | C28 | 1.387763 |
| C28 | H53 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.02784680Eh |
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 | -1210.10490873 | Eh |
| Nuclear Repulsion | 2539.00957448 | Eh |
| Electronic Energy | -3749.11448321 | Eh |
| One Electron Energy | -6688.99179992 | Eh |
| Two Electron Energy | 2939.87731672 | Eh |
| Potential Energy | -2414.79850489 | Eh |
| Kinetic Energy | 1204.69359616 | Eh |
| Virial Ratio | 2.00449186 | |
| Dispersion correction | -0.028602649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.69485 | -28.18095 | 1.51390 |
| y | 14.20837 | -14.98916 | -0.78079 |
| z | 2.99554 | -3.50266 | -0.50713 |
| μ [Debye] | 4.51748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10490873 | Eh |
| Final Single Point Energy | -1210.13351138 | |
| CPCM Dielectric | -0.0278468 | Eh |
| Nuclear Repulsion | 2539.00957448 | Eh |
| Dispersion correction | -0.028602649 | Eh |
Report data
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