GENERAL INFO
| Title: | Diafenthiuron_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342958 |
| 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 | 1.683869 |
| O2 | C22 | 1.372575 |
| O2 | C13 | 1.368490 |
| N3 | H32 | 1.008722 |
| N3 | C18 | 1.354430 |
| N3 | C7 | 1.420064 |
| N4 | C18 | 1.333398 |
| N4 | C10 | 1.470472 |
| N4 | H45 | 1.011607 |
| C5 | C11 | 1.388531 |
| C5 | C8 | 1.512177 |
| C5 | C7 | 1.401794 |
| C6 | C9 | 1.512276 |
| C6 | C12 | 1.390509 |
| C6 | C7 | 1.401112 |
| C8 | C14 | 1.529110 |
| C8 | H28 | 1.091213 |
| C8 | C15 | 1.526412 |
| C9 | C17 | 1.528122 |
| C9 | C16 | 1.527892 |
| C9 | H29 | 1.090710 |
| C10 | C20 | 1.526864 |
| C10 | C19 | 1.527553 |
| C10 | C21 | 1.526633 |
| C11 | H30 | 1.083564 |
| C11 | C13 | 1.385057 |
| C12 | C13 | 1.385010 |
| C12 | H31 | 1.083261 |
| C14 | H34 | 1.091163 |
| C14 | H35 | 1.091091 |
| C14 | H33 | 1.091678 |
| C15 | H38 | 1.091250 |
| C15 | H37 | 1.090615 |
| C15 | H36 | 1.090909 |
| C16 | H41 | 1.090700 |
| C16 | H40 | 1.091057 |
| C16 | H39 | 1.091757 |
| C17 | H42 | 1.091360 |
| C17 | H44 | 1.091085 |
| C17 | H43 | 1.091415 |
| C19 | H48 | 1.089143 |
| C19 | H46 | 1.092363 |
| C19 | H47 | 1.092565 |
| C20 | H51 | 1.090942 |
| C20 | H49 | 1.091555 |
| C20 | H50 | 1.088327 |
| C21 | H52 | 1.090970 |
| C21 | H54 | 1.091504 |
| C21 | H53 | 1.088038 |
| C22 | C23 | 1.389639 |
| C22 | C24 | 1.387459 |
| C23 | H55 | 1.082597 |
| C23 | C25 | 1.387500 |
| C24 | H56 | 1.082635 |
| C24 | C26 | 1.387523 |
| C25 | H57 | 1.082064 |
| C25 | C27 | 1.388671 |
| C26 | C27 | 1.387881 |
| C26 | H58 | 1.082038 |
| C27 | H59 | 1.081711 |
Solvation input
| CPCM Dielectric | -0.03140493Eh |
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 | -1478.77979843 | Eh |
| Nuclear Repulsion | 2726.04846433 | Eh |
| Electronic Energy | -4204.82826276 | Eh |
| One Electron Energy | -7434.80053832 | Eh |
| Two Electron Energy | 3229.97227555 | Eh |
| Potential Energy | -2951.80064551 | Eh |
| Kinetic Energy | 1473.02084707 | Eh |
| Virial Ratio | 2.00390962 | |
| Dispersion correction | -0.034429572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.76017 | 17.17373 | 2.41356 |
| y | 0.03918 | -0.22695 | -0.18777 |
| z | 9.78122 | -8.37925 | 1.40197 |
| μ [Debye] | 7.11070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.77979843 | Eh |
| Final Single Point Energy | -1478.81422801 | |
| CPCM Dielectric | -0.03140493 | Eh |
| Nuclear Repulsion | 2726.04846433 | Eh |
| Dispersion correction | -0.034429572 | Eh |
Report data
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