GENERAL INFO
| Title: | Diafenthiuron_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342969 |
| 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 | 1.683225 |
| O2 | C13 | 1.362817 |
| O2 | C22 | 1.368193 |
| N3 | H32 | 1.008737 |
| N3 | C7 | 1.419644 |
| N3 | C18 | 1.354613 |
| N4 | H45 | 1.011508 |
| N4 | C18 | 1.334737 |
| N4 | C10 | 1.471738 |
| C5 | C11 | 1.388078 |
| C5 | C8 | 1.512204 |
| C5 | C7 | 1.402532 |
| C6 | C9 | 1.513212 |
| C6 | C12 | 1.390221 |
| C6 | C7 | 1.402054 |
| C8 | C14 | 1.528149 |
| C8 | H28 | 1.091137 |
| C8 | C15 | 1.528030 |
| C9 | C16 | 1.527271 |
| C9 | C17 | 1.529041 |
| C9 | H29 | 1.090965 |
| C10 | C20 | 1.526831 |
| C10 | C21 | 1.527950 |
| C10 | C19 | 1.527159 |
| C11 | C13 | 1.385359 |
| C11 | H30 | 1.083769 |
| C12 | C13 | 1.386119 |
| C12 | H31 | 1.083156 |
| C14 | H34 | 1.091302 |
| C14 | H35 | 1.091407 |
| C14 | H33 | 1.091952 |
| C15 | H38 | 1.091544 |
| C15 | H37 | 1.090953 |
| C15 | H36 | 1.091354 |
| C16 | H40 | 1.091595 |
| C16 | H39 | 1.090906 |
| C16 | H41 | 1.091401 |
| C17 | H43 | 1.091988 |
| C17 | H42 | 1.091396 |
| C17 | H44 | 1.091303 |
| C19 | H46 | 1.091727 |
| C19 | H48 | 1.091355 |
| C19 | H47 | 1.088236 |
| C20 | H51 | 1.091771 |
| C20 | H49 | 1.091379 |
| C20 | H50 | 1.088346 |
| C21 | H53 | 1.089614 |
| C21 | H54 | 1.092676 |
| C21 | H52 | 1.092735 |
| C22 | C23 | 1.389809 |
| C22 | C24 | 1.387463 |
| C23 | H55 | 1.083020 |
| C23 | C25 | 1.387193 |
| C24 | H56 | 1.083008 |
| C24 | C26 | 1.387362 |
| C25 | C27 | 1.388613 |
| C25 | H57 | 1.082452 |
| C26 | C27 | 1.387714 |
| C26 | H58 | 1.082427 |
| C27 | H59 | 1.082035 |
Solvation input
| CPCM Dielectric | -0.02737702Eh |
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 | -1478.79693194 | Eh |
| Nuclear Repulsion | 2736.14116046 | Eh |
| Electronic Energy | -4214.93809240 | Eh |
| One Electron Energy | -7454.92516905 | Eh |
| Two Electron Energy | 3239.98707666 | Eh |
| Potential Energy | -2951.80986647 | Eh |
| Kinetic Energy | 1473.01293453 | Eh |
| Virial Ratio | 2.00392664 | |
| Dispersion correction | -0.034498587 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.50123 | 14.98499 | 2.48377 |
| y | 2.66258 | -2.51976 | 0.14282 |
| z | 10.70563 | -9.38544 | 1.32018 |
| μ [Debye] | 7.15885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.79693194 | Eh |
| Final Single Point Energy | -1478.83143053 | |
| CPCM Dielectric | -0.02737702 | Eh |
| Nuclear Repulsion | 2736.14116046 | Eh |
| Dispersion correction | -0.034498587 | Eh |
Report data
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