GENERAL INFO
| Title: | propyrisulfuron_CONF185_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427921 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.694678 |
| S2 | C15 | 1.728871 |
| S2 | N11 | 1.656772 |
| S2 | O4 | 1.446968 |
| S2 | O3 | 1.442494 |
| O5 | C24 | 1.210419 |
| O6 | C29 | 1.425206 |
| O6 | C26 | 1.320342 |
| O7 | C30 | 1.425251 |
| O7 | C27 | 1.319860 |
| N8 | C15 | 1.370236 |
| N8 | C18 | 1.366532 |
| N8 | N9 | 1.325718 |
| N9 | C16 | 1.303510 |
| N10 | C22 | 1.329060 |
| N10 | C18 | 1.326595 |
| N11 | C24 | 1.370597 |
| N11 | H48 | 1.029621 |
| N12 | C25 | 1.378246 |
| N12 | C24 | 1.376159 |
| N12 | H40 | 1.011715 |
| N13 | C26 | 1.329190 |
| N13 | C25 | 1.322321 |
| N14 | C27 | 1.325253 |
| N14 | C25 | 1.319538 |
| C15 | C22 | 1.382967 |
| C16 | C17 | 1.494746 |
| C16 | C20 | 1.424269 |
| C17 | C19 | 1.530452 |
| C17 | H32 | 1.093545 |
| C17 | H31 | 1.091405 |
| C18 | C21 | 1.404246 |
| C19 | C23 | 1.519662 |
| C19 | H34 | 1.093707 |
| C19 | H33 | 1.092948 |
| C20 | C21 | 1.358442 |
| C20 | H35 | 1.081265 |
| C21 | H36 | 1.080628 |
| C23 | H38 | 1.091713 |
| C23 | H37 | 1.091539 |
| C23 | H39 | 1.090590 |
| C26 | C28 | 1.384451 |
| C27 | C28 | 1.390838 |
| C28 | H41 | 1.080194 |
| C29 | H42 | 1.091305 |
| C29 | H44 | 1.090674 |
| C29 | H43 | 1.086929 |
| C30 | H45 | 1.090122 |
| C30 | H46 | 1.090070 |
| C30 | H47 | 1.086830 |
Solvation input
| CPCM Dielectric | -0.04430938Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2238.50329190 | Eh |
| Nuclear Repulsion | 3468.62574919 | Eh |
| Electronic Energy | -5707.12904109 | Eh |
| One Electron Energy | -9969.28368033 | Eh |
| Two Electron Energy | 4262.15463924 | Eh |
| Potential Energy | -4469.94052335 | Eh |
| Kinetic Energy | 2231.43723145 | Eh |
| Virial Ratio | 2.00316660 | |
| Dispersion correction | -0.025612694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.30342 | -32.35830 | 3.94512 |
| y | 28.76102 | -25.38584 | 3.37518 |
| z | 10.24685 | -10.91801 | -0.67116 |
| μ [Debye] | 13.30657 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.5032919 | Eh |
| Final Single Point Energy | -2238.5289046 | |
| CPCM Dielectric | -0.04430938 | Eh |
| Nuclear Repulsion | 3468.62574919 | Eh |
| Dispersion correction | -0.025612694 | Eh |
Report data
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