GENERAL INFO
| Title: | Diafenthiuron_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342980 |
| 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 | 1.668498 |
| O2 | C22 | 1.366041 |
| O2 | C13 | 1.360315 |
| N3 | C7 | 1.417411 |
| N3 | H32 | 1.007236 |
| N3 | C18 | 1.361669 |
| N4 | C10 | 1.468784 |
| N4 | C18 | 1.340344 |
| N4 | H45 | 1.009807 |
| C5 | C7 | 1.402499 |
| C5 | C11 | 1.388195 |
| C5 | C8 | 1.512869 |
| C6 | C7 | 1.401959 |
| C6 | C12 | 1.388738 |
| C6 | C9 | 1.512651 |
| C8 | C14 | 1.528908 |
| C8 | H28 | 1.090972 |
| C8 | C15 | 1.528508 |
| C9 | C16 | 1.528144 |
| C9 | H29 | 1.090948 |
| C9 | C17 | 1.529272 |
| C10 | C21 | 1.527941 |
| C10 | C19 | 1.528818 |
| C10 | C20 | 1.527840 |
| C11 | H30 | 1.083184 |
| C11 | C13 | 1.384958 |
| C12 | C13 | 1.386432 |
| C12 | H31 | 1.083330 |
| C14 | H35 | 1.090601 |
| C14 | H33 | 1.090700 |
| C14 | H34 | 1.091331 |
| C15 | H36 | 1.091213 |
| C15 | H38 | 1.090064 |
| C15 | H37 | 1.090676 |
| C16 | H39 | 1.090140 |
| C16 | H41 | 1.090717 |
| C16 | H40 | 1.091354 |
| C17 | H43 | 1.090706 |
| C17 | H42 | 1.090560 |
| C17 | H44 | 1.091395 |
| C19 | H48 | 1.089111 |
| C19 | H46 | 1.092721 |
| C19 | H47 | 1.092802 |
| C20 | H51 | 1.091109 |
| C20 | H49 | 1.091468 |
| C20 | H50 | 1.087540 |
| C21 | H52 | 1.091023 |
| C21 | H54 | 1.091469 |
| C21 | H53 | 1.087465 |
| C22 | C23 | 1.386568 |
| C22 | C24 | 1.389700 |
| C23 | H55 | 1.082026 |
| C23 | C25 | 1.386763 |
| C24 | H56 | 1.082449 |
| C24 | C26 | 1.385814 |
| C25 | C27 | 1.386475 |
| C25 | H57 | 1.081925 |
| C26 | H58 | 1.081984 |
| C26 | C27 | 1.387637 |
| C27 | H59 | 1.081470 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.77023721 | Eh |
| Nuclear Repulsion | 2728.75326041 | Eh |
| Electronic Energy | -4207.52349763 | Eh |
| One Electron Energy | -7440.43911440 | Eh |
| Two Electron Energy | 3232.91561677 | Eh |
| Potential Energy | -2951.85105754 | Eh |
| Kinetic Energy | 1473.08082032 | Eh |
| Virial Ratio | 2.00386226 | |
| Dispersion correction | -0.034506329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.95294 | 16.69574 | 1.74280 |
| y | 1.19126 | -1.21301 | -0.02175 |
| z | 9.34067 | -8.50437 | 0.83630 |
| μ [Debye] | 4.91377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.77023721 | Eh |
| Final Single Point Energy | -1478.80474354 | |
| Nuclear Repulsion | 2728.75326041 | Eh |
| Dispersion correction | -0.034506329 | Eh |
Report data
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