GENERAL INFO
| Title: | Diafenthiuron_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342982 |
| 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 | 1.668766 |
| O2 | C13 | 1.359554 |
| O2 | C22 | 1.365630 |
| N3 | H32 | 1.007109 |
| N3 | C18 | 1.361074 |
| N3 | C7 | 1.417335 |
| N4 | H45 | 1.009752 |
| N4 | C18 | 1.340398 |
| N4 | C10 | 1.468569 |
| C5 | C8 | 1.517462 |
| C5 | C7 | 1.403676 |
| C5 | C11 | 1.387716 |
| C6 | C9 | 1.513785 |
| C6 | C7 | 1.402126 |
| C6 | C12 | 1.390129 |
| C8 | H28 | 1.094328 |
| C8 | C15 | 1.529720 |
| C8 | C14 | 1.529443 |
| C9 | C16 | 1.529374 |
| C9 | C17 | 1.528482 |
| C9 | H29 | 1.090481 |
| C10 | C19 | 1.527680 |
| C10 | C20 | 1.528087 |
| C10 | C21 | 1.528880 |
| C11 | C13 | 1.386830 |
| C11 | H30 | 1.083052 |
| C12 | C13 | 1.384018 |
| C12 | H31 | 1.083119 |
| C14 | H35 | 1.090415 |
| C14 | H33 | 1.090845 |
| C14 | H34 | 1.088864 |
| C15 | H37 | 1.090813 |
| C15 | H38 | 1.088490 |
| C15 | H36 | 1.090996 |
| C16 | H39 | 1.091224 |
| C16 | H41 | 1.090011 |
| C16 | H40 | 1.090738 |
| C17 | H42 | 1.091413 |
| C17 | H43 | 1.090505 |
| C17 | H44 | 1.090583 |
| C19 | H48 | 1.091300 |
| C19 | H47 | 1.091027 |
| C19 | H46 | 1.087334 |
| C20 | H51 | 1.087799 |
| C20 | H50 | 1.091065 |
| C20 | H49 | 1.091380 |
| C21 | H52 | 1.089103 |
| C21 | H53 | 1.092752 |
| C21 | H54 | 1.092719 |
| C22 | C23 | 1.389898 |
| C22 | C24 | 1.386795 |
| C23 | C25 | 1.385848 |
| C23 | H55 | 1.082324 |
| C24 | H56 | 1.082021 |
| C24 | C26 | 1.386678 |
| C25 | C27 | 1.387531 |
| C25 | H57 | 1.081983 |
| C26 | H58 | 1.081907 |
| C26 | C27 | 1.386633 |
| C27 | H59 | 1.081374 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.76768355 | Eh |
| Nuclear Repulsion | 2756.82808749 | Eh |
| Electronic Energy | -4235.59577105 | Eh |
| One Electron Energy | -7496.53200805 | Eh |
| Two Electron Energy | 3260.93623701 | Eh |
| Potential Energy | -2951.84492859 | Eh |
| Kinetic Energy | 1473.07724504 | Eh |
| Virial Ratio | 2.00386296 | |
| Dispersion correction | -0.035715199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.36763 | 17.16400 | 1.79637 |
| y | 0.61035 | -0.55407 | 0.05628 |
| z | 10.12226 | -9.30632 | 0.81594 |
| μ [Debye] | 5.01700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.76768355 | Eh |
| Final Single Point Energy | -1478.80339875 | |
| Nuclear Repulsion | 2756.82808749 | Eh |
| Dispersion correction | -0.035715199 | Eh |
Report data
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