GENERAL INFO
| Title: | Diafenthiuron_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342971 |
| 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 | 1.683200 |
| O2 | C22 | 1.368076 |
| O2 | C13 | 1.363686 |
| N3 | H32 | 1.008845 |
| N3 | C18 | 1.354761 |
| N3 | C7 | 1.420122 |
| N4 | C18 | 1.334575 |
| N4 | C10 | 1.471321 |
| N4 | H45 | 1.011359 |
| C5 | C11 | 1.388403 |
| C5 | C8 | 1.512582 |
| C5 | C7 | 1.402479 |
| C6 | C9 | 1.512632 |
| C6 | C12 | 1.390647 |
| C6 | C7 | 1.401684 |
| C8 | C14 | 1.528823 |
| C8 | H28 | 1.091163 |
| C8 | C15 | 1.526896 |
| C9 | C17 | 1.528027 |
| C9 | C16 | 1.528168 |
| C9 | H29 | 1.090917 |
| C10 | C20 | 1.527454 |
| C10 | C19 | 1.527941 |
| C10 | C21 | 1.526912 |
| C11 | H30 | 1.083656 |
| C11 | C13 | 1.385402 |
| C12 | C13 | 1.385361 |
| C12 | H31 | 1.083322 |
| C14 | H34 | 1.091124 |
| C14 | H35 | 1.091424 |
| C14 | H33 | 1.091967 |
| C15 | H38 | 1.091542 |
| C15 | H37 | 1.091027 |
| C15 | H36 | 1.091300 |
| C16 | H41 | 1.091072 |
| C16 | H40 | 1.091428 |
| C16 | H39 | 1.091986 |
| C17 | H42 | 1.091708 |
| C17 | H43 | 1.091448 |
| C17 | H44 | 1.091438 |
| C19 | H48 | 1.089484 |
| C19 | H46 | 1.092556 |
| C19 | H47 | 1.092795 |
| C20 | H50 | 1.088267 |
| C20 | H51 | 1.091293 |
| C20 | H49 | 1.091746 |
| C21 | H52 | 1.091316 |
| C21 | H54 | 1.091698 |
| C21 | H53 | 1.088293 |
| C22 | C23 | 1.389934 |
| C22 | C24 | 1.387782 |
| C23 | H55 | 1.082896 |
| C23 | C25 | 1.387468 |
| C24 | H56 | 1.082987 |
| C24 | C26 | 1.387279 |
| C25 | H57 | 1.082471 |
| C25 | C27 | 1.388492 |
| C26 | C27 | 1.387817 |
| C26 | H58 | 1.082422 |
| C27 | H59 | 1.082055 |
Solvation input
| CPCM Dielectric | -0.02700952Eh |
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 | -1478.79710725 | Eh |
| Nuclear Repulsion | 2722.47983114 | Eh |
| Electronic Energy | -4201.27693839 | Eh |
| One Electron Energy | -7427.72841349 | Eh |
| Two Electron Energy | 3226.45147510 | Eh |
| Potential Energy | -2951.80616457 | Eh |
| Kinetic Energy | 1473.00905732 | Eh |
| Virial Ratio | 2.00392941 | |
| Dispersion correction | -0.034266371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.76367 | 17.11385 | 2.35018 |
| y | 0.13049 | -0.30085 | -0.17037 |
| z | 9.57899 | -8.25757 | 1.32143 |
| μ [Debye] | 6.86686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.79710725 | Eh |
| Final Single Point Energy | -1478.83137362 | |
| CPCM Dielectric | -0.02700952 | Eh |
| Nuclear Repulsion | 2722.47983114 | Eh |
| Dispersion correction | -0.034266371 | Eh |
Report data
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