GENERAL INFO
| Title: | pyrazosulfuron_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426491 |
| 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 | 1.766500 |
| S1 | N10 | 1.652987 |
| S1 | O2 | 1.443621 |
| S1 | O3 | 1.443618 |
| O4 | C21 | 1.438542 |
| O4 | C19 | 1.321201 |
| O5 | C19 | 1.206271 |
| O6 | C20 | 1.212075 |
| O7 | C27 | 1.425928 |
| O7 | C24 | 1.318810 |
| O8 | C28 | 1.425008 |
| O8 | C25 | 1.319973 |
| N9 | C18 | 1.452734 |
| N9 | C15 | 1.344837 |
| N9 | N11 | 1.325149 |
| N10 | C20 | 1.372620 |
| N10 | H30 | 1.031037 |
| N11 | C17 | 1.315166 |
| N12 | C22 | 1.379658 |
| N12 | C20 | 1.372349 |
| N12 | H46 | 1.011844 |
| N13 | C24 | 1.329365 |
| N13 | C22 | 1.320871 |
| N14 | C25 | 1.325407 |
| N14 | C22 | 1.319257 |
| C15 | C16 | 1.389320 |
| C16 | C19 | 1.464509 |
| C16 | C17 | 1.399784 |
| C17 | H29 | 1.078315 |
| C18 | H33 | 1.086002 |
| C18 | H31 | 1.085776 |
| C18 | H32 | 1.084561 |
| C21 | C23 | 1.506401 |
| C21 | H34 | 1.091655 |
| C21 | H35 | 1.091609 |
| C23 | H37 | 1.090253 |
| C23 | H36 | 1.090089 |
| C23 | H38 | 1.090007 |
| C24 | C26 | 1.384991 |
| C25 | C26 | 1.390263 |
| C26 | H39 | 1.080112 |
| C27 | H41 | 1.090355 |
| C27 | H42 | 1.089311 |
| C27 | H40 | 1.086782 |
| C28 | H45 | 1.090197 |
| C28 | H43 | 1.090144 |
| C28 | H44 | 1.086849 |
Solvation input
| CPCM Dielectric | -0.03596032Eh |
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 | -1797.80323097 | Eh |
| Nuclear Repulsion | 3098.08299594 | Eh |
| Electronic Energy | -4895.88622692 | Eh |
| One Electron Energy | -8625.26697171 | Eh |
| Two Electron Energy | 3729.38074479 | Eh |
| Potential Energy | -3589.18519490 | Eh |
| Kinetic Energy | 1791.38196393 | Eh |
| Virial Ratio | 2.00358453 | |
| Dispersion correction | -0.025662426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.42342 | 4.53977 | -1.88365 |
| y | 16.21723 | -14.31084 | 1.90639 |
| z | -6.53192 | 5.16015 | -1.37178 |
| μ [Debye] | 7.65256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80323097 | Eh |
| Final Single Point Energy | -1797.8288934 | |
| CPCM Dielectric | -0.03596032 | Eh |
| Nuclear Repulsion | 3098.08299594 | Eh |
| Dispersion correction | -0.025662426 | Eh |
Report data
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