GENERAL INFO
| Title: | pyrazosulfuron_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426481 |
| 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 | 1.765166 |
| S1 | N10 | 1.653945 |
| S1 | O2 | 1.443863 |
| S1 | O3 | 1.443836 |
| O4 | C21 | 1.437398 |
| O4 | C19 | 1.317443 |
| O5 | C19 | 1.208248 |
| O6 | C20 | 1.212062 |
| O7 | C27 | 1.424069 |
| O7 | C24 | 1.319765 |
| O8 | C28 | 1.425222 |
| O8 | C25 | 1.318715 |
| N9 | C18 | 1.452449 |
| N9 | C15 | 1.347698 |
| N9 | N11 | 1.323783 |
| N10 | C20 | 1.369247 |
| N10 | H30 | 1.029802 |
| N11 | C17 | 1.314166 |
| N12 | C22 | 1.378233 |
| N12 | C20 | 1.373008 |
| N12 | H46 | 1.011994 |
| N13 | C24 | 1.330259 |
| N13 | C22 | 1.322978 |
| N14 | C25 | 1.325587 |
| N14 | C22 | 1.318656 |
| C15 | C16 | 1.390369 |
| C16 | C19 | 1.466261 |
| C16 | C17 | 1.398604 |
| C17 | H29 | 1.078470 |
| C18 | H31 | 1.086145 |
| C18 | H33 | 1.084997 |
| C18 | H32 | 1.084610 |
| C21 | C23 | 1.509912 |
| C21 | H34 | 1.090226 |
| C21 | H35 | 1.088929 |
| C23 | H37 | 1.090489 |
| C23 | H36 | 1.090268 |
| C23 | H38 | 1.090131 |
| C24 | C26 | 1.383805 |
| C25 | C26 | 1.390937 |
| C26 | H39 | 1.080197 |
| C27 | H41 | 1.090588 |
| C27 | H40 | 1.090444 |
| C27 | H42 | 1.086616 |
| C28 | H45 | 1.090176 |
| C28 | H43 | 1.090019 |
| C28 | H44 | 1.086800 |
Solvation input
| CPCM Dielectric | -0.03781202Eh |
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 | -1797.79973299 | Eh |
| Nuclear Repulsion | 3117.03212842 | Eh |
| Electronic Energy | -4914.83186141 | Eh |
| One Electron Energy | -8661.89281877 | Eh |
| Two Electron Energy | 3747.06095735 | Eh |
| Potential Energy | -3589.17927455 | Eh |
| Kinetic Energy | 1791.37954155 | Eh |
| Virial Ratio | 2.00358394 | |
| Dispersion correction | -0.027663258 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.08886 | 8.91635 | -3.17251 |
| y | 6.54343 | -6.27924 | 0.26419 |
| z | -6.58729 | 6.21677 | -0.37052 |
| μ [Debye] | 8.14642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79973299 | Eh |
| Final Single Point Energy | -1797.82739625 | |
| CPCM Dielectric | -0.03781202 | Eh |
| Nuclear Repulsion | 3117.03212842 | Eh |
| Dispersion correction | -0.027663258 | Eh |
Report data
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