GENERAL INFO
| Title: | propyrisulfuron_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427946 |
| 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 | 1.700179 |
| S2 | C15 | 1.738030 |
| S2 | N11 | 1.661606 |
| S2 | O3 | 1.447071 |
| S2 | O4 | 1.439868 |
| O5 | C24 | 1.211655 |
| O6 | C29 | 1.424981 |
| O6 | C26 | 1.319685 |
| O7 | C30 | 1.425110 |
| O7 | C27 | 1.319471 |
| N8 | C15 | 1.371526 |
| N8 | C18 | 1.369879 |
| N8 | N9 | 1.323612 |
| N9 | C16 | 1.303091 |
| N10 | C18 | 1.327968 |
| N10 | C22 | 1.324977 |
| N11 | C24 | 1.369698 |
| N11 | H48 | 1.030499 |
| N12 | C25 | 1.378793 |
| N12 | C24 | 1.374953 |
| N12 | H40 | 1.011685 |
| N13 | C26 | 1.325532 |
| N13 | C25 | 1.319268 |
| N14 | C27 | 1.329453 |
| N14 | C25 | 1.322193 |
| C15 | C22 | 1.381860 |
| C16 | C17 | 1.495268 |
| C16 | C20 | 1.422684 |
| C17 | C19 | 1.530740 |
| C17 | H31 | 1.092969 |
| C17 | H32 | 1.091397 |
| C18 | C21 | 1.403515 |
| C19 | C23 | 1.519693 |
| C19 | H33 | 1.093708 |
| C19 | H34 | 1.093049 |
| C20 | C21 | 1.358052 |
| C20 | H35 | 1.081110 |
| C21 | H36 | 1.080671 |
| C23 | H38 | 1.091656 |
| C23 | H39 | 1.091631 |
| C23 | H37 | 1.090686 |
| C26 | C28 | 1.390560 |
| C27 | C28 | 1.384286 |
| C28 | H41 | 1.080231 |
| C29 | H44 | 1.090161 |
| C29 | H43 | 1.090033 |
| C29 | H42 | 1.086923 |
| C30 | H46 | 1.090882 |
| C30 | H47 | 1.090667 |
| C30 | H45 | 1.086739 |
Solvation input
| CPCM Dielectric | -0.04109669Eh |
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 | -2238.49980558 | Eh |
| Nuclear Repulsion | 3459.10337287 | Eh |
| Electronic Energy | -5697.60317845 | Eh |
| One Electron Energy | -9951.05499353 | Eh |
| Two Electron Energy | 4253.45181508 | Eh |
| Potential Energy | -4469.93700831 | Eh |
| Kinetic Energy | 2231.43720272 | Eh |
| Virial Ratio | 2.00316505 | |
| Dispersion correction | -0.026054962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.07219 | -8.97715 | 0.09504 |
| y | 25.28081 | -25.26127 | 0.01954 |
| z | -12.86395 | 10.44270 | -2.42126 |
| μ [Debye] | 6.15928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49980558 | Eh |
| Final Single Point Energy | -2238.52586054 | |
| CPCM Dielectric | -0.04109669 | Eh |
| Nuclear Repulsion | 3459.10337287 | Eh |
| Dispersion correction | -0.026054962 | Eh |
Report data
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