GENERAL INFO
| Title: | Diafenthiuron_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342977 |
| 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 | 1.669051 |
| O2 | C22 | 1.367124 |
| O2 | C13 | 1.358828 |
| N3 | H32 | 1.006906 |
| N3 | C18 | 1.361505 |
| N3 | C7 | 1.417612 |
| N4 | C18 | 1.339456 |
| N4 | C10 | 1.468826 |
| N4 | H45 | 1.009882 |
| C5 | C8 | 1.517261 |
| C5 | C7 | 1.404788 |
| C5 | C11 | 1.386936 |
| C6 | C7 | 1.400946 |
| C6 | C12 | 1.390955 |
| C6 | C9 | 1.513475 |
| C8 | H28 | 1.094321 |
| C8 | C14 | 1.529209 |
| C8 | C15 | 1.529627 |
| C9 | C16 | 1.529619 |
| C9 | C17 | 1.528523 |
| C9 | H29 | 1.090671 |
| C10 | C20 | 1.528208 |
| C10 | C19 | 1.529212 |
| C10 | C21 | 1.528253 |
| C11 | H30 | 1.083058 |
| C11 | C13 | 1.388128 |
| C12 | C13 | 1.383360 |
| C12 | H31 | 1.082795 |
| C14 | H34 | 1.090822 |
| C14 | H35 | 1.089000 |
| C14 | H33 | 1.090124 |
| C15 | H37 | 1.090712 |
| C15 | H36 | 1.090990 |
| C15 | H38 | 1.088373 |
| C16 | H39 | 1.090129 |
| C16 | H41 | 1.090734 |
| C16 | H40 | 1.091556 |
| C17 | H43 | 1.091206 |
| C17 | H44 | 1.090324 |
| C17 | H42 | 1.090550 |
| C19 | H47 | 1.088990 |
| C19 | H46 | 1.092713 |
| C19 | H48 | 1.092687 |
| C20 | H51 | 1.091051 |
| C20 | H49 | 1.091246 |
| C20 | H50 | 1.087537 |
| C21 | H52 | 1.091304 |
| C21 | H54 | 1.087621 |
| C21 | H53 | 1.091097 |
| C22 | C23 | 1.389689 |
| C22 | C24 | 1.386083 |
| C23 | H55 | 1.082638 |
| C23 | C25 | 1.385592 |
| C24 | H56 | 1.082087 |
| C24 | C26 | 1.387207 |
| C25 | H57 | 1.081989 |
| C25 | C27 | 1.388154 |
| C26 | C27 | 1.386250 |
| C26 | H58 | 1.081994 |
| C27 | H59 | 1.081501 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.76803367 | Eh |
| Nuclear Repulsion | 2743.03812202 | Eh |
| Electronic Energy | -4221.80615569 | Eh |
| One Electron Energy | -7469.07770160 | Eh |
| Two Electron Energy | 3247.27154591 | Eh |
| Potential Energy | -2951.84016798 | Eh |
| Kinetic Energy | 1473.07213431 | Eh |
| Virial Ratio | 2.00386668 | |
| Dispersion correction | -0.035534993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.28615 | 19.09991 | 1.81376 |
| y | -1.83013 | 1.66922 | -0.16092 |
| z | 7.68177 | -6.82893 | 0.85284 |
| μ [Debye] | 5.11082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.76803367 | Eh |
| Final Single Point Energy | -1478.80356866 | |
| Nuclear Repulsion | 2743.03812202 | Eh |
| Dispersion correction | -0.035534993 | Eh |
Report data
This HTML file
