GENERAL INFO
| Title: | propyrisulfuron_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427881 |
| 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 | 1.700596 |
| S2 | C15 | 1.739769 |
| S2 | N11 | 1.660603 |
| S2 | O3 | 1.447095 |
| S2 | O4 | 1.439689 |
| O5 | C24 | 1.211431 |
| O6 | C29 | 1.425300 |
| O6 | C26 | 1.319390 |
| O7 | C30 | 1.424988 |
| O7 | C27 | 1.319534 |
| N8 | C15 | 1.371205 |
| N8 | C18 | 1.369667 |
| N8 | N9 | 1.324688 |
| N9 | C16 | 1.302930 |
| N10 | C18 | 1.327543 |
| N10 | C22 | 1.325325 |
| N11 | C24 | 1.370485 |
| N11 | H48 | 1.030870 |
| N12 | C25 | 1.379205 |
| N12 | C24 | 1.374582 |
| N12 | H40 | 1.011827 |
| N13 | C26 | 1.329537 |
| N13 | C25 | 1.322124 |
| N14 | C27 | 1.325674 |
| N14 | C25 | 1.318942 |
| C15 | C22 | 1.381545 |
| C16 | C17 | 1.494883 |
| C16 | C20 | 1.423479 |
| C17 | C19 | 1.532548 |
| C17 | H32 | 1.092569 |
| C17 | H31 | 1.091091 |
| C18 | C21 | 1.404165 |
| C19 | C23 | 1.520512 |
| C19 | H33 | 1.093669 |
| C19 | H34 | 1.092061 |
| C20 | C21 | 1.357698 |
| C20 | H35 | 1.081169 |
| C21 | H36 | 1.080566 |
| C23 | H39 | 1.091608 |
| C23 | H38 | 1.091257 |
| C23 | H37 | 1.090664 |
| C26 | C28 | 1.384330 |
| C27 | C28 | 1.390598 |
| C28 | H41 | 1.080156 |
| C29 | H44 | 1.090922 |
| C29 | H42 | 1.090537 |
| C29 | H43 | 1.086677 |
| C30 | H46 | 1.090177 |
| C30 | H45 | 1.089956 |
| C30 | H47 | 1.086882 |
Solvation input
| CPCM Dielectric | -0.04165771Eh |
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 | -2238.49879735 | Eh |
| Nuclear Repulsion | 3477.85867747 | Eh |
| Electronic Energy | -5716.35747482 | Eh |
| One Electron Energy | -9988.61556390 | Eh |
| Two Electron Energy | 4272.25808908 | Eh |
| Potential Energy | -4469.94241867 | Eh |
| Kinetic Energy | 2231.44362132 | Eh |
| Virial Ratio | 2.00316171 | |
| Dispersion correction | -0.026940108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.72341 | 17.74093 | 1.01752 |
| y | 8.79254 | -6.93652 | 1.85602 |
| z | 8.99252 | -8.57753 | 0.41499 |
| μ [Debye] | 5.48249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49879735 | Eh |
| Final Single Point Energy | -2238.52573746 | |
| CPCM Dielectric | -0.04165771 | Eh |
| Nuclear Repulsion | 3477.85867747 | Eh |
| Dispersion correction | -0.026940108 | Eh |
Report data
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