GENERAL INFO
| Title: | Diafenthiuron_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342970 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H32N2OS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.683125 |
| O2 | C22 | 1.367845 |
| O2 | C13 | 1.363099 |
| N3 | H32 | 1.008767 |
| N3 | C7 | 1.419525 |
| N3 | C18 | 1.354724 |
| N4 | H45 | 1.011409 |
| N4 | C18 | 1.334962 |
| N4 | C10 | 1.471337 |
| C5 | C11 | 1.388111 |
| C5 | C8 | 1.512152 |
| C5 | C7 | 1.402559 |
| C6 | C9 | 1.513093 |
| C6 | C12 | 1.390205 |
| C6 | C7 | 1.401960 |
| C8 | C15 | 1.527861 |
| C8 | C14 | 1.528194 |
| C8 | H28 | 1.091188 |
| C9 | C16 | 1.527452 |
| C9 | C17 | 1.528904 |
| C9 | H29 | 1.090967 |
| C10 | C20 | 1.526590 |
| C10 | C21 | 1.528159 |
| C10 | C19 | 1.527120 |
| C11 | C13 | 1.385251 |
| C11 | H30 | 1.083755 |
| C12 | C13 | 1.385970 |
| C12 | H31 | 1.083259 |
| C14 | H34 | 1.091306 |
| C14 | H35 | 1.091439 |
| C14 | H33 | 1.091948 |
| C15 | H37 | 1.090980 |
| C15 | H38 | 1.091477 |
| C15 | H36 | 1.091330 |
| C16 | H39 | 1.091612 |
| C16 | H41 | 1.090901 |
| C16 | H40 | 1.091432 |
| C17 | H43 | 1.091986 |
| C17 | H42 | 1.091402 |
| C17 | H44 | 1.091393 |
| C19 | H48 | 1.091797 |
| C19 | H47 | 1.091326 |
| C19 | H46 | 1.088231 |
| C20 | H49 | 1.091777 |
| C20 | H50 | 1.091396 |
| C20 | H51 | 1.088262 |
| C21 | H53 | 1.089625 |
| C21 | H54 | 1.092655 |
| C21 | H52 | 1.092756 |
| C22 | C24 | 1.389877 |
| C22 | C23 | 1.387668 |
| C23 | H55 | 1.083035 |
| C23 | C25 | 1.387241 |
| C24 | C26 | 1.387284 |
| C24 | H56 | 1.082955 |
| C25 | H57 | 1.082423 |
| C25 | C27 | 1.387771 |
| C26 | C27 | 1.388532 |
| C26 | H58 | 1.082468 |
| C27 | H59 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.02741799Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.79686823 | Eh |
| Nuclear Repulsion | 2737.84763861 | Eh |
| Electronic Energy | -4216.64450685 | Eh |
| One Electron Energy | -7458.31162231 | Eh |
| Two Electron Energy | 3241.66711547 | Eh |
| Potential Energy | -2951.81028512 | Eh |
| Kinetic Energy | 1473.01341689 | Eh |
| Virial Ratio | 2.00392627 | |
| Dispersion correction | -0.034541995 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.86491 | 14.39188 | 2.52697 |
| y | 2.41524 | -2.29974 | 0.11551 |
| z | 11.09762 | -9.87891 | 1.21871 |
| μ [Debye] | 7.13705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.79686823 | Eh |
| Final Single Point Energy | -1478.83141023 | |
| CPCM Dielectric | -0.02741799 | Eh |
| Nuclear Repulsion | 2737.84763861 | Eh |
| Dispersion correction | -0.034541995 | Eh |
Report data
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