GENERAL INFO
| Title: | Diafenthiuron_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342956 |
| 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 | 1.685267 |
| O2 | C22 | 1.373329 |
| O2 | C13 | 1.368830 |
| N3 | H32 | 1.008513 |
| N3 | C7 | 1.419130 |
| N3 | C18 | 1.353996 |
| N4 | H45 | 1.011915 |
| N4 | C18 | 1.333006 |
| N4 | C10 | 1.471445 |
| C5 | C11 | 1.389072 |
| C5 | C8 | 1.512350 |
| C5 | C7 | 1.401775 |
| C6 | C12 | 1.389936 |
| C6 | C9 | 1.512956 |
| C6 | C7 | 1.401409 |
| C8 | C15 | 1.527083 |
| C8 | C14 | 1.527696 |
| C8 | H28 | 1.090851 |
| C9 | C16 | 1.526427 |
| C9 | C17 | 1.528792 |
| C9 | H29 | 1.090942 |
| C10 | C20 | 1.526133 |
| C10 | C21 | 1.527411 |
| C10 | C19 | 1.526322 |
| C11 | C13 | 1.385104 |
| C11 | H30 | 1.083758 |
| C12 | C13 | 1.385998 |
| C12 | H31 | 1.083149 |
| C14 | H34 | 1.091421 |
| C14 | H35 | 1.091250 |
| C14 | H33 | 1.091604 |
| C15 | H37 | 1.090759 |
| C15 | H38 | 1.091386 |
| C15 | H36 | 1.091262 |
| C16 | H40 | 1.091371 |
| C16 | H39 | 1.090773 |
| C16 | H41 | 1.091179 |
| C17 | H43 | 1.091720 |
| C17 | H42 | 1.091295 |
| C17 | H44 | 1.091492 |
| C19 | H46 | 1.091803 |
| C19 | H48 | 1.091203 |
| C19 | H47 | 1.088029 |
| C20 | H51 | 1.091781 |
| C20 | H49 | 1.091166 |
| C20 | H50 | 1.088350 |
| C21 | H53 | 1.089535 |
| C21 | H54 | 1.092406 |
| C21 | H52 | 1.092480 |
| C22 | C23 | 1.389516 |
| C22 | C24 | 1.386853 |
| C23 | H55 | 1.082705 |
| C23 | C25 | 1.387281 |
| C24 | H56 | 1.082613 |
| C24 | C26 | 1.388039 |
| C25 | C27 | 1.388973 |
| C25 | H57 | 1.082125 |
| C26 | C27 | 1.387604 |
| C26 | H58 | 1.082127 |
| C27 | H59 | 1.081729 |
Solvation input
| CPCM Dielectric | -0.03199454Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.77974201 | Eh |
| Nuclear Repulsion | 2739.71414370 | Eh |
| Electronic Energy | -4218.49388571 | Eh |
| One Electron Energy | -7461.98548305 | Eh |
| Two Electron Energy | 3243.49159734 | Eh |
| Potential Energy | -2951.79801761 | Eh |
| Kinetic Energy | 1473.01827560 | Eh |
| Virial Ratio | 2.00391133 | |
| Dispersion correction | -0.034677151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.68702 | 15.21884 | 2.53181 |
| y | 2.88857 | -2.72329 | 0.16528 |
| z | 10.91910 | -9.47309 | 1.44600 |
| μ [Debye] | 7.42288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.77974201 | Eh |
| Final Single Point Energy | -1478.81441917 | |
| CPCM Dielectric | -0.03199454 | Eh |
| Nuclear Repulsion | 2739.7141437 | Eh |
| Dispersion correction | -0.034677151 | Eh |
Report data
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