GENERAL INFO
| Title: | pyrazosulfuron_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426507 |
| 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 | 1.766221 |
| S1 | N10 | 1.653157 |
| S1 | O2 | 1.443615 |
| S1 | O3 | 1.443419 |
| O4 | C21 | 1.437935 |
| O4 | C19 | 1.321167 |
| O5 | C19 | 1.206540 |
| O6 | C20 | 1.212195 |
| O7 | C27 | 1.425973 |
| O7 | C24 | 1.318778 |
| O8 | C28 | 1.424816 |
| O8 | C25 | 1.319976 |
| N9 | C18 | 1.452553 |
| N9 | C15 | 1.345065 |
| N9 | N11 | 1.324791 |
| N10 | C20 | 1.371392 |
| N10 | H30 | 1.030056 |
| N11 | C17 | 1.315179 |
| N12 | C22 | 1.379402 |
| N12 | C20 | 1.371887 |
| N12 | H46 | 1.011550 |
| N13 | C24 | 1.329049 |
| N13 | C22 | 1.321008 |
| N14 | C25 | 1.324823 |
| N14 | C22 | 1.319237 |
| C15 | C16 | 1.388756 |
| C16 | C19 | 1.464474 |
| C16 | C17 | 1.399410 |
| C17 | H29 | 1.078242 |
| C18 | H32 | 1.085857 |
| C18 | H31 | 1.085239 |
| C18 | H33 | 1.084544 |
| C21 | C23 | 1.505948 |
| C21 | H35 | 1.091590 |
| C21 | H34 | 1.091430 |
| C23 | H38 | 1.089932 |
| C23 | H37 | 1.089913 |
| C23 | H36 | 1.089866 |
| C24 | C26 | 1.384943 |
| C25 | C26 | 1.389801 |
| C26 | H39 | 1.079760 |
| C27 | H40 | 1.089964 |
| C27 | H41 | 1.089009 |
| C27 | H42 | 1.086720 |
| C28 | H44 | 1.089839 |
| C28 | H45 | 1.089830 |
| C28 | H43 | 1.086645 |
Solvation input
| CPCM Dielectric | -0.03558529Eh |
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 | -1797.80386830 | Eh |
| Nuclear Repulsion | 3082.94640362 | Eh |
| Electronic Energy | -4880.75027191 | Eh |
| One Electron Energy | -8595.08366322 | Eh |
| Two Electron Energy | 3714.33339131 | Eh |
| Potential Energy | -3589.19740574 | Eh |
| Kinetic Energy | 1791.39353744 | Eh |
| Virial Ratio | 2.00357840 | |
| Dispersion correction | -0.025293478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.26625 | 3.48118 | -1.78507 |
| y | 15.57130 | -13.89190 | 1.67939 |
| z | -7.88989 | 6.34644 | -1.54345 |
| μ [Debye] | 7.36204 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8038683 | Eh |
| Final Single Point Energy | -1797.82916177 | |
| CPCM Dielectric | -0.03558529 | Eh |
| Nuclear Repulsion | 3082.94640362 | Eh |
| Dispersion correction | -0.025293478 | Eh |
Report data
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