GENERAL INFO
| Title: | pyrazosulfuron_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426490 |
| 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 | 1.768073 |
| S1 | N10 | 1.655993 |
| S1 | O3 | 1.443452 |
| S1 | O2 | 1.443439 |
| O4 | C21 | 1.438714 |
| O4 | C19 | 1.321500 |
| O5 | C19 | 1.206329 |
| O6 | C20 | 1.211838 |
| O7 | C27 | 1.425928 |
| O7 | C24 | 1.318725 |
| O8 | C28 | 1.425168 |
| O8 | C25 | 1.319958 |
| N9 | C18 | 1.453181 |
| N9 | C15 | 1.344867 |
| N9 | N11 | 1.325104 |
| N10 | C20 | 1.374891 |
| N10 | H30 | 1.030515 |
| N11 | C17 | 1.315223 |
| N12 | C22 | 1.381004 |
| N12 | C20 | 1.371780 |
| N12 | H46 | 1.012065 |
| N13 | C24 | 1.329596 |
| N13 | C22 | 1.320566 |
| N14 | C25 | 1.325488 |
| N14 | C22 | 1.319056 |
| C15 | C16 | 1.389742 |
| C16 | C19 | 1.464983 |
| C16 | C17 | 1.399771 |
| C17 | H29 | 1.078360 |
| C18 | H31 | 1.085917 |
| C18 | H33 | 1.085844 |
| C18 | H32 | 1.084592 |
| C21 | C23 | 1.506193 |
| C21 | H35 | 1.092117 |
| C21 | H34 | 1.091511 |
| C23 | H36 | 1.090083 |
| C23 | H37 | 1.090043 |
| C23 | H38 | 1.090023 |
| C24 | C26 | 1.385360 |
| C25 | C26 | 1.389968 |
| C26 | H39 | 1.080154 |
| C27 | H42 | 1.090410 |
| C27 | H40 | 1.089846 |
| C27 | H41 | 1.086941 |
| C28 | H45 | 1.090120 |
| C28 | H43 | 1.089969 |
| C28 | H44 | 1.086795 |
Solvation input
| CPCM Dielectric | -0.03601698Eh |
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 | -1797.80164698 | Eh |
| Nuclear Repulsion | 3123.79461329 | Eh |
| Electronic Energy | -4921.59626028 | Eh |
| One Electron Energy | -8676.61491440 | Eh |
| Two Electron Energy | 3755.01865412 | Eh |
| Potential Energy | -3589.17334933 | Eh |
| Kinetic Energy | 1791.37170234 | Eh |
| Virial Ratio | 2.00358940 | |
| Dispersion correction | -0.026307238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.36641 | 5.37827 | -1.98814 |
| y | 16.57975 | -14.60556 | 1.97419 |
| z | -6.66735 | 5.26916 | -1.39819 |
| μ [Debye] | 7.95914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80164698 | Eh |
| Final Single Point Energy | -1797.82795422 | |
| CPCM Dielectric | -0.03601698 | Eh |
| Nuclear Repulsion | 3123.79461329 | Eh |
| Dispersion correction | -0.026307238 | Eh |
Report data
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