GENERAL INFO
| Title: | propyrisulfuron_CONF191_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427915 |
| 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 | 1.694882 |
| S2 | C15 | 1.729903 |
| S2 | N11 | 1.657410 |
| S2 | O3 | 1.446562 |
| S2 | O4 | 1.442808 |
| O5 | C24 | 1.210389 |
| O6 | C29 | 1.425061 |
| O6 | C26 | 1.319951 |
| O7 | C30 | 1.425223 |
| O7 | C27 | 1.319541 |
| N8 | C15 | 1.370582 |
| N8 | C18 | 1.366388 |
| N8 | N9 | 1.325628 |
| N9 | C16 | 1.303401 |
| N10 | C22 | 1.329226 |
| N10 | C18 | 1.326557 |
| N11 | C24 | 1.370762 |
| N11 | H48 | 1.030081 |
| N12 | C25 | 1.379112 |
| N12 | C24 | 1.376493 |
| N12 | H40 | 1.011740 |
| N13 | C26 | 1.329608 |
| N13 | C25 | 1.322201 |
| N14 | C27 | 1.325802 |
| N14 | C25 | 1.319605 |
| C15 | C22 | 1.382905 |
| C16 | C17 | 1.494846 |
| C16 | C20 | 1.424350 |
| C17 | C19 | 1.530508 |
| C17 | H32 | 1.093659 |
| C17 | H31 | 1.091301 |
| C18 | C21 | 1.404231 |
| C19 | C23 | 1.519898 |
| C19 | H34 | 1.093464 |
| C19 | H33 | 1.093026 |
| C20 | C21 | 1.358316 |
| C20 | H35 | 1.081213 |
| C21 | H36 | 1.080615 |
| C23 | H39 | 1.091608 |
| C23 | H38 | 1.091524 |
| C23 | H37 | 1.090555 |
| C26 | C28 | 1.384065 |
| C27 | C28 | 1.390906 |
| C28 | H41 | 1.080310 |
| C29 | H44 | 1.091049 |
| C29 | H42 | 1.090413 |
| C29 | H43 | 1.086690 |
| C30 | H46 | 1.090145 |
| C30 | H45 | 1.089859 |
| C30 | H47 | 1.086937 |
Solvation input
| CPCM Dielectric | -0.04407343Eh |
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 | -2238.50295169 | Eh |
| Nuclear Repulsion | 3476.47915499 | Eh |
| Electronic Energy | -5714.98210668 | Eh |
| One Electron Energy | -9984.97958983 | Eh |
| Two Electron Energy | 4269.99748315 | Eh |
| Potential Energy | -4469.93533815 | Eh |
| Kinetic Energy | 2231.43238645 | Eh |
| Virial Ratio | 2.00316862 | |
| Dispersion correction | -0.025618262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.14753 | -36.31168 | 3.83586 |
| y | 21.72188 | -18.42905 | 3.29283 |
| z | -17.04641 | 15.82229 | -1.22412 |
| μ [Debye] | 13.22101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50295169 | Eh |
| Final Single Point Energy | -2238.52856996 | |
| CPCM Dielectric | -0.04407343 | Eh |
| Nuclear Repulsion | 3476.47915499 | Eh |
| Dispersion correction | -0.025618262 | Eh |
Report data
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