GENERAL INFO
| Title: | pyrazosulfuron_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426557 |
| 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 | 1.762716 |
| S1 | N10 | 1.651777 |
| S1 | O3 | 1.444253 |
| S1 | O2 | 1.443223 |
| O4 | C21 | 1.438270 |
| O4 | C19 | 1.321761 |
| O5 | C19 | 1.205713 |
| O6 | C20 | 1.212372 |
| O7 | C27 | 1.425942 |
| O7 | C24 | 1.318799 |
| O8 | C28 | 1.424263 |
| O8 | C25 | 1.320024 |
| N9 | C18 | 1.452550 |
| N9 | C15 | 1.345727 |
| N9 | N11 | 1.323854 |
| N10 | C20 | 1.369984 |
| N10 | H30 | 1.030295 |
| N11 | C17 | 1.316375 |
| N12 | C22 | 1.379120 |
| N12 | C20 | 1.372238 |
| N12 | H46 | 1.011641 |
| N13 | C24 | 1.329729 |
| N13 | C22 | 1.321530 |
| N14 | C25 | 1.325316 |
| N14 | C22 | 1.319245 |
| C15 | C16 | 1.387368 |
| C16 | C19 | 1.466086 |
| C16 | C17 | 1.398847 |
| C17 | H29 | 1.078441 |
| C18 | H32 | 1.086793 |
| C18 | H31 | 1.084769 |
| C18 | H33 | 1.084483 |
| C21 | C23 | 1.510730 |
| C21 | H35 | 1.091151 |
| C21 | H34 | 1.088533 |
| C23 | H36 | 1.090916 |
| C23 | H37 | 1.090472 |
| C23 | H38 | 1.089359 |
| C24 | C26 | 1.385054 |
| C25 | C26 | 1.389989 |
| C26 | H39 | 1.080272 |
| C27 | H41 | 1.090775 |
| C27 | H40 | 1.089628 |
| C27 | H42 | 1.086868 |
| C28 | H44 | 1.090288 |
| C28 | H45 | 1.090158 |
| C28 | H43 | 1.086874 |
Solvation input
| CPCM Dielectric | -0.03419357Eh |
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 | -1797.80314387 | Eh |
| Nuclear Repulsion | 3079.06540772 | Eh |
| Electronic Energy | -4876.86855159 | Eh |
| One Electron Energy | -8587.44859812 | Eh |
| Two Electron Energy | 3710.58004653 | Eh |
| Potential Energy | -3589.18717685 | Eh |
| Kinetic Energy | 1791.38403298 | Eh |
| Virial Ratio | 2.00358332 | |
| Dispersion correction | -0.025564682 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.03478 | 3.26048 | -1.77430 |
| y | 13.05575 | -11.87742 | 1.17833 |
| z | 5.42372 | -3.86543 | 1.55829 |
| μ [Debye] | 6.70807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80314387 | Eh |
| Final Single Point Energy | -1797.82870855 | |
| CPCM Dielectric | -0.03419357 | Eh |
| Nuclear Repulsion | 3079.06540772 | Eh |
| Dispersion correction | -0.025564682 | Eh |
Report data
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