GENERAL INFO
| Title: | propyrisulfuron_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427877 |
| 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 | 1.700536 |
| S2 | C15 | 1.741403 |
| S2 | N11 | 1.659642 |
| S2 | O4 | 1.447026 |
| S2 | O3 | 1.439411 |
| O5 | C24 | 1.211328 |
| O6 | C29 | 1.425204 |
| O6 | C26 | 1.319525 |
| O7 | C30 | 1.424950 |
| O7 | C27 | 1.319743 |
| N8 | C15 | 1.371262 |
| N8 | C18 | 1.370493 |
| N8 | N9 | 1.325625 |
| N9 | C16 | 1.303103 |
| N10 | C18 | 1.326907 |
| N10 | C22 | 1.325619 |
| N11 | C24 | 1.369785 |
| N11 | H48 | 1.031301 |
| N12 | C25 | 1.379090 |
| N12 | C24 | 1.375099 |
| N12 | H40 | 1.011775 |
| N13 | C26 | 1.329559 |
| N13 | C25 | 1.322561 |
| N14 | C27 | 1.325549 |
| N14 | C25 | 1.319115 |
| C15 | C22 | 1.381201 |
| C16 | C17 | 1.495650 |
| C16 | C20 | 1.423799 |
| C17 | C19 | 1.532371 |
| C17 | H31 | 1.092887 |
| C17 | H32 | 1.091131 |
| C18 | C21 | 1.404274 |
| C19 | C23 | 1.520493 |
| C19 | H34 | 1.093587 |
| C19 | H33 | 1.092070 |
| C20 | C21 | 1.357461 |
| C20 | H35 | 1.081212 |
| C21 | H36 | 1.080657 |
| C23 | H38 | 1.091592 |
| C23 | H39 | 1.091585 |
| C23 | H37 | 1.090740 |
| C26 | C28 | 1.384257 |
| C27 | C28 | 1.390597 |
| C28 | H41 | 1.080245 |
| C29 | H42 | 1.090640 |
| C29 | H44 | 1.090373 |
| C29 | H43 | 1.086504 |
| C30 | H46 | 1.090141 |
| C30 | H47 | 1.090054 |
| C30 | H45 | 1.086931 |
Solvation input
| CPCM Dielectric | -0.04216129Eh |
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 | -2238.49968361 | Eh |
| Nuclear Repulsion | 3465.44379289 | Eh |
| Electronic Energy | -5703.94347650 | Eh |
| One Electron Energy | -9963.76395491 | Eh |
| Two Electron Energy | 4259.82047841 | Eh |
| Potential Energy | -4469.93020241 | Eh |
| Kinetic Energy | 2231.43051880 | Eh |
| Virial Ratio | 2.00316800 | |
| Dispersion correction | -0.026692306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.76657 | 4.87118 | 0.10461 |
| y | 17.17353 | -15.94291 | 1.23062 |
| z | -11.33207 | 12.97330 | 1.64124 |
| μ [Debye] | 5.22092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49968361 | Eh |
| Final Single Point Energy | -2238.52637591 | |
| CPCM Dielectric | -0.04216129 | Eh |
| Nuclear Repulsion | 3465.44379289 | Eh |
| Dispersion correction | -0.026692306 | Eh |
Report data
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