GENERAL INFO
| Title: | pyrazosulfuron_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426551 |
| 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 | 1.761848 |
| S1 | N10 | 1.652173 |
| S1 | O2 | 1.444399 |
| S1 | O3 | 1.443647 |
| O4 | C21 | 1.439138 |
| O4 | C19 | 1.321459 |
| O5 | C19 | 1.205535 |
| O6 | C20 | 1.212399 |
| O7 | C27 | 1.426087 |
| O7 | C24 | 1.318887 |
| O8 | C28 | 1.424834 |
| O8 | C25 | 1.320067 |
| N9 | C18 | 1.451928 |
| N9 | C15 | 1.345949 |
| N9 | N11 | 1.323513 |
| N10 | C20 | 1.370003 |
| N10 | H30 | 1.029967 |
| N11 | C17 | 1.316856 |
| N12 | C22 | 1.379350 |
| N12 | C20 | 1.371944 |
| N12 | H46 | 1.011820 |
| N13 | C24 | 1.330029 |
| N13 | C22 | 1.321528 |
| N14 | C25 | 1.325293 |
| N14 | C22 | 1.319336 |
| C15 | C16 | 1.386568 |
| C16 | C19 | 1.466987 |
| C16 | C17 | 1.398501 |
| C17 | H29 | 1.078480 |
| C18 | H33 | 1.086806 |
| C18 | H31 | 1.084668 |
| C18 | H32 | 1.084272 |
| C21 | C23 | 1.510845 |
| C21 | H34 | 1.091082 |
| C21 | H35 | 1.088623 |
| C23 | H37 | 1.090887 |
| C23 | H36 | 1.090393 |
| C23 | H38 | 1.089220 |
| C24 | C26 | 1.385105 |
| C25 | C26 | 1.389961 |
| C26 | H39 | 1.080253 |
| C27 | H40 | 1.090741 |
| C27 | H41 | 1.089456 |
| C27 | H42 | 1.086938 |
| C28 | H45 | 1.090179 |
| C28 | H44 | 1.090144 |
| C28 | H43 | 1.086899 |
Solvation input
| CPCM Dielectric | -0.03405786Eh |
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 | -1797.80306859 | Eh |
| Nuclear Repulsion | 3067.78634834 | Eh |
| Electronic Energy | -4865.58941693 | Eh |
| One Electron Energy | -8564.89802197 | Eh |
| Two Electron Energy | 3699.30860504 | Eh |
| Potential Energy | -3589.17755192 | Eh |
| Kinetic Energy | 1791.37448333 | Eh |
| Virial Ratio | 2.00358863 | |
| Dispersion correction | -0.025384035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.01294 | 2.44671 | -1.56623 |
| y | 12.41264 | -11.40022 | 1.01242 |
| z | -6.19850 | 4.51004 | -1.68846 |
| μ [Debye] | 6.39451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80306859 | Eh |
| Final Single Point Energy | -1797.82845263 | |
| CPCM Dielectric | -0.03405786 | Eh |
| Nuclear Repulsion | 3067.78634834 | Eh |
| Dispersion correction | -0.025384035 | Eh |
Report data
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