GENERAL INFO
| Title: | Diafenthiuron_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342976 |
| 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 | 1.669124 |
| O2 | C22 | 1.366327 |
| O2 | C13 | 1.359529 |
| N3 | H32 | 1.006998 |
| N3 | C18 | 1.361523 |
| N3 | C7 | 1.417143 |
| N4 | C18 | 1.339311 |
| N4 | H45 | 1.009854 |
| N4 | C10 | 1.468879 |
| C5 | C8 | 1.513739 |
| C5 | C11 | 1.389145 |
| C5 | C7 | 1.402677 |
| C6 | C12 | 1.388868 |
| C6 | C9 | 1.517544 |
| C6 | C7 | 1.403262 |
| C8 | C15 | 1.528884 |
| C8 | C14 | 1.528520 |
| C8 | H28 | 1.090546 |
| C9 | C17 | 1.529563 |
| C9 | H29 | 1.094324 |
| C9 | C16 | 1.529461 |
| C10 | C19 | 1.527720 |
| C10 | C20 | 1.529072 |
| C10 | C21 | 1.528667 |
| C11 | C13 | 1.383061 |
| C11 | H30 | 1.083110 |
| C12 | H31 | 1.082993 |
| C12 | C13 | 1.388104 |
| C14 | H34 | 1.090629 |
| C14 | H33 | 1.090320 |
| C14 | H35 | 1.091146 |
| C15 | H37 | 1.090051 |
| C15 | H38 | 1.091213 |
| C15 | H36 | 1.090761 |
| C16 | H40 | 1.090536 |
| C16 | H39 | 1.090993 |
| C16 | H41 | 1.088438 |
| C17 | H43 | 1.090884 |
| C17 | H42 | 1.090160 |
| C17 | H44 | 1.089354 |
| C19 | H46 | 1.090989 |
| C19 | H47 | 1.087535 |
| C19 | H48 | 1.091287 |
| C20 | H51 | 1.092583 |
| C20 | H49 | 1.089077 |
| C20 | H50 | 1.092696 |
| C21 | H54 | 1.091397 |
| C21 | H53 | 1.091068 |
| C21 | H52 | 1.087624 |
| C22 | C24 | 1.389585 |
| C22 | C23 | 1.386369 |
| C23 | H55 | 1.082021 |
| C23 | C25 | 1.386949 |
| C24 | H56 | 1.082508 |
| C24 | C26 | 1.385843 |
| C25 | C27 | 1.386464 |
| C25 | H57 | 1.081919 |
| C26 | H58 | 1.081972 |
| C26 | C27 | 1.387695 |
| C27 | H59 | 1.081451 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.76789161 | Eh |
| Nuclear Repulsion | 2734.46736250 | Eh |
| Electronic Energy | -4213.23525411 | Eh |
| One Electron Energy | -7451.92411789 | Eh |
| Two Electron Energy | 3238.68886378 | Eh |
| Potential Energy | -2951.84306790 | Eh |
| Kinetic Energy | 1473.07517630 | Eh |
| Virial Ratio | 2.00386451 | |
| Dispersion correction | -0.035226084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.95700 | 19.74304 | 1.78605 |
| y | 2.56156 | -2.42561 | 0.13595 |
| z | 6.85864 | -6.06275 | 0.79589 |
| μ [Debye] | 4.98211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.76789161 | Eh |
| Final Single Point Energy | -1478.80311769 | |
| Nuclear Repulsion | 2734.4673625 | Eh |
| Dispersion correction | -0.035226084 | Eh |
Report data
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