GENERAL INFO
| Title: | pyrazosulfuron_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426548 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H18N6O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.768312 |
| S1 | N10 | 1.655080 |
| S1 | O2 | 1.443093 |
| S1 | O3 | 1.443022 |
| O4 | C21 | 1.438319 |
| O4 | C19 | 1.322494 |
| O5 | C19 | 1.205854 |
| O6 | C20 | 1.211533 |
| O7 | C27 | 1.426026 |
| O7 | C24 | 1.318327 |
| O8 | C28 | 1.425150 |
| O8 | C25 | 1.320044 |
| N9 | C18 | 1.452254 |
| N9 | C15 | 1.344901 |
| N9 | N11 | 1.325004 |
| N10 | C20 | 1.374040 |
| N10 | H30 | 1.030988 |
| N11 | C17 | 1.315082 |
| N12 | C22 | 1.380775 |
| N12 | C20 | 1.372796 |
| N12 | H46 | 1.011969 |
| N13 | C24 | 1.329827 |
| N13 | C22 | 1.321306 |
| N14 | C25 | 1.325928 |
| N14 | C22 | 1.319522 |
| C15 | C16 | 1.389685 |
| C16 | C19 | 1.465378 |
| C16 | C17 | 1.400011 |
| C17 | H29 | 1.078337 |
| C18 | H32 | 1.086091 |
| C18 | H31 | 1.085860 |
| C18 | H33 | 1.084538 |
| C21 | C23 | 1.512276 |
| C21 | H34 | 1.091338 |
| C21 | H35 | 1.088664 |
| C23 | H37 | 1.090829 |
| C23 | H36 | 1.090737 |
| C23 | H38 | 1.089815 |
| C24 | C26 | 1.385521 |
| C25 | C26 | 1.390044 |
| C26 | H39 | 1.080313 |
| C27 | H42 | 1.090427 |
| C27 | H41 | 1.089846 |
| C27 | H40 | 1.086828 |
| C28 | H43 | 1.090294 |
| C28 | H45 | 1.090229 |
| C28 | H44 | 1.086997 |
Solvation input
| CPCM Dielectric | -0.03592165Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1797.80034534 | Eh |
| Nuclear Repulsion | 3152.68274964 | Eh |
| Electronic Energy | -4950.48309498 | Eh |
| One Electron Energy | -8734.43859719 | Eh |
| Two Electron Energy | 3783.95550221 | Eh |
| Potential Energy | -3589.16512354 | Eh |
| Kinetic Energy | 1791.36477820 | Eh |
| Virial Ratio | 2.00359255 | |
| Dispersion correction | -0.027971521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.07369 | 8.92501 | -2.14868 |
| y | 9.60211 | -8.41776 | 1.18435 |
| z | 10.65789 | -8.73375 | 1.92414 |
| μ [Debye] | 7.92528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80034534 | Eh |
| Final Single Point Energy | -1797.82831686 | |
| CPCM Dielectric | -0.03592165 | Eh |
| Nuclear Repulsion | 3152.68274964 | Eh |
| Dispersion correction | -0.027971521 | Eh |
Report data
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