GENERAL INFO
| Title: | pyrazosulfuron_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426493 |
| 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 | 1.763909 |
| S1 | N10 | 1.651888 |
| S1 | O2 | 1.444423 |
| S1 | O3 | 1.443734 |
| O4 | C21 | 1.439354 |
| O4 | C19 | 1.321826 |
| O5 | C19 | 1.205873 |
| O6 | C20 | 1.212266 |
| O7 | C27 | 1.426548 |
| O7 | C24 | 1.318855 |
| O8 | C28 | 1.425173 |
| O8 | C25 | 1.320082 |
| N9 | C18 | 1.453128 |
| N9 | C15 | 1.345657 |
| N9 | N11 | 1.324196 |
| N10 | C20 | 1.370940 |
| N10 | H30 | 1.030839 |
| N11 | C17 | 1.316248 |
| N12 | C22 | 1.379728 |
| N12 | C20 | 1.372194 |
| N12 | H46 | 1.011816 |
| N13 | C24 | 1.329665 |
| N13 | C22 | 1.321197 |
| N14 | C25 | 1.325319 |
| N14 | C22 | 1.319199 |
| C15 | C16 | 1.388001 |
| C16 | C19 | 1.466011 |
| C16 | C17 | 1.398886 |
| C17 | H29 | 1.078403 |
| C18 | H31 | 1.086430 |
| C18 | H33 | 1.084850 |
| C18 | H32 | 1.084681 |
| C21 | C23 | 1.510546 |
| C21 | H34 | 1.091089 |
| C21 | H35 | 1.088577 |
| C23 | H36 | 1.090832 |
| C23 | H38 | 1.090341 |
| C23 | H37 | 1.089288 |
| C24 | C26 | 1.385206 |
| C25 | C26 | 1.390130 |
| C26 | H39 | 1.080212 |
| C27 | H40 | 1.090566 |
| C27 | H41 | 1.089517 |
| C27 | H42 | 1.086863 |
| C28 | H45 | 1.090120 |
| C28 | H44 | 1.090119 |
| C28 | H43 | 1.086892 |
Solvation input
| CPCM Dielectric | -0.03422071Eh |
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 | -1797.80290904 | Eh |
| Nuclear Repulsion | 3090.09434630 | Eh |
| Electronic Energy | -4887.89725534 | Eh |
| One Electron Energy | -8609.49256182 | Eh |
| Two Electron Energy | 3721.59530648 | Eh |
| Potential Energy | -3589.17895527 | Eh |
| Kinetic Energy | 1791.37604623 | Eh |
| Virial Ratio | 2.00358767 | |
| Dispersion correction | -0.025765558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.13337 | 3.39099 | -1.74238 |
| y | 13.10811 | -11.92647 | 1.18163 |
| z | -6.57598 | 4.81422 | -1.76177 |
| μ [Debye] | 6.97767 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80290904 | Eh |
| Final Single Point Energy | -1797.8286746 | |
| CPCM Dielectric | -0.03422071 | Eh |
| Nuclear Repulsion | 3090.0943463 | Eh |
| Dispersion correction | -0.025765558 | Eh |
Report data
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