GENERAL INFO
| Title: | propyrisulfuron_CONF195_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427912 |
| 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 | 1.694677 |
| S2 | C15 | 1.728442 |
| S2 | N11 | 1.657467 |
| S2 | O4 | 1.447180 |
| S2 | O3 | 1.442417 |
| O5 | C24 | 1.210262 |
| O6 | C29 | 1.424923 |
| O6 | C26 | 1.319840 |
| O7 | C30 | 1.424900 |
| O7 | C27 | 1.319831 |
| N8 | C15 | 1.370712 |
| N8 | C18 | 1.366523 |
| N8 | N9 | 1.325845 |
| N9 | C16 | 1.303407 |
| N10 | C22 | 1.329021 |
| N10 | C18 | 1.326357 |
| N11 | C24 | 1.370783 |
| N11 | H48 | 1.029668 |
| N12 | C25 | 1.377559 |
| N12 | C24 | 1.376245 |
| N12 | H40 | 1.011649 |
| N13 | C26 | 1.329095 |
| N13 | C25 | 1.322431 |
| N14 | C27 | 1.325149 |
| N14 | C25 | 1.319826 |
| C15 | C22 | 1.383105 |
| C16 | C17 | 1.494768 |
| C16 | C20 | 1.424363 |
| C17 | C19 | 1.530089 |
| C17 | H31 | 1.093818 |
| C17 | H32 | 1.091298 |
| C18 | C21 | 1.404214 |
| C19 | C23 | 1.519806 |
| C19 | H33 | 1.093535 |
| C19 | H34 | 1.092950 |
| C20 | C21 | 1.358198 |
| C20 | H35 | 1.081111 |
| C21 | H36 | 1.080558 |
| C23 | H37 | 1.091654 |
| C23 | H38 | 1.091501 |
| C23 | H39 | 1.090576 |
| C26 | C28 | 1.384461 |
| C27 | C28 | 1.390710 |
| C28 | H41 | 1.080270 |
| C29 | H43 | 1.090994 |
| C29 | H42 | 1.090509 |
| C29 | H44 | 1.086544 |
| C30 | H45 | 1.090169 |
| C30 | H47 | 1.090165 |
| C30 | H46 | 1.086960 |
Solvation input
| CPCM Dielectric | -0.04420686Eh |
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 | -2238.50299048 | Eh |
| Nuclear Repulsion | 3474.25732436 | Eh |
| Electronic Energy | -5712.76031484 | Eh |
| One Electron Energy | -9980.55431374 | Eh |
| Two Electron Energy | 4267.79399890 | Eh |
| Potential Energy | -4469.94415291 | Eh |
| Kinetic Energy | 2231.44116243 | Eh |
| Virial Ratio | 2.00316469 | |
| Dispersion correction | -0.025546318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.62737 | -34.88940 | 3.73797 |
| y | 27.27505 | -23.71688 | 3.55817 |
| z | 11.37082 | -11.15469 | 0.21613 |
| μ [Debye] | 13.12898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50299048 | Eh |
| Final Single Point Energy | -2238.5285368 | |
| CPCM Dielectric | -0.04420686 | Eh |
| Nuclear Repulsion | 3474.25732436 | Eh |
| Dispersion correction | -0.025546318 | Eh |
Report data
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