GENERAL INFO
| Title: | Diafenthiuron_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342983 |
| 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 | 1.668929 |
| O2 | C22 | 1.366327 |
| O2 | C13 | 1.358611 |
| N3 | C7 | 1.417001 |
| N3 | C18 | 1.360548 |
| N3 | H32 | 1.006850 |
| N4 | C18 | 1.339678 |
| N4 | C10 | 1.468271 |
| N4 | H45 | 1.009686 |
| C5 | C7 | 1.401196 |
| C5 | C11 | 1.391015 |
| C5 | C8 | 1.513796 |
| C6 | C7 | 1.404374 |
| C6 | C12 | 1.386826 |
| C6 | C9 | 1.517712 |
| C8 | C14 | 1.528433 |
| C8 | C15 | 1.529080 |
| C8 | H28 | 1.090405 |
| C9 | C17 | 1.529146 |
| C9 | C16 | 1.529805 |
| C9 | H29 | 1.094351 |
| C10 | C20 | 1.529040 |
| C10 | C19 | 1.527345 |
| C10 | C21 | 1.528486 |
| C11 | C13 | 1.383848 |
| C11 | H30 | 1.083043 |
| C12 | C13 | 1.387792 |
| C12 | H31 | 1.083057 |
| C14 | H33 | 1.090696 |
| C14 | H35 | 1.091332 |
| C14 | H34 | 1.090534 |
| C15 | H37 | 1.090027 |
| C15 | H38 | 1.091313 |
| C15 | H36 | 1.090821 |
| C16 | H41 | 1.088479 |
| C16 | H39 | 1.091008 |
| C16 | H40 | 1.090720 |
| C17 | H42 | 1.090277 |
| C17 | H44 | 1.089376 |
| C17 | H43 | 1.090906 |
| C19 | H48 | 1.091330 |
| C19 | H47 | 1.087475 |
| C19 | H46 | 1.091084 |
| C20 | H49 | 1.092693 |
| C20 | H50 | 1.092831 |
| C20 | H51 | 1.089135 |
| C21 | H52 | 1.087676 |
| C21 | H54 | 1.091317 |
| C21 | H53 | 1.091063 |
| C22 | C24 | 1.386064 |
| C22 | C23 | 1.389617 |
| C23 | H55 | 1.082505 |
| C23 | C25 | 1.385844 |
| C24 | C26 | 1.386961 |
| C24 | H56 | 1.081962 |
| C25 | C27 | 1.387843 |
| C25 | H57 | 1.082017 |
| C26 | H58 | 1.081880 |
| C26 | C27 | 1.386464 |
| C27 | H59 | 1.081484 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.76803483 | Eh |
| Nuclear Repulsion | 2753.97444233 | Eh |
| Electronic Energy | -4232.74247715 | Eh |
| One Electron Energy | -7490.87378184 | Eh |
| Two Electron Energy | 3258.13130468 | Eh |
| Potential Energy | -2951.84669218 | Eh |
| Kinetic Energy | 1473.07865736 | Eh |
| Virial Ratio | 2.00386224 | |
| Dispersion correction | -0.035638513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.08275 | 16.95283 | 1.87009 |
| y | 6.55241 | -6.38789 | 0.16452 |
| z | 7.99217 | -7.17685 | 0.81531 |
| μ [Debye] | 5.20232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.76803483 | Eh |
| Final Single Point Energy | -1478.80367334 | |
| Nuclear Repulsion | 2753.97444233 | Eh |
| Dispersion correction | -0.035638513 | Eh |
Report data
This HTML file
