GENERAL INFO
| Title: | pyrazosulfuron_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426502 |
| 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 | 1.763752 |
| S1 | N10 | 1.653707 |
| S1 | O3 | 1.445085 |
| S1 | O2 | 1.443965 |
| O4 | C21 | 1.437769 |
| O4 | C19 | 1.317633 |
| O5 | C19 | 1.207347 |
| O6 | C20 | 1.212339 |
| O7 | C27 | 1.423883 |
| O7 | C24 | 1.320551 |
| O8 | C28 | 1.425397 |
| O8 | C25 | 1.318910 |
| N9 | C18 | 1.452538 |
| N9 | C15 | 1.347685 |
| N9 | N11 | 1.323404 |
| N10 | C20 | 1.368737 |
| N10 | H30 | 1.029267 |
| N11 | C17 | 1.315188 |
| N12 | C22 | 1.378759 |
| N12 | C20 | 1.372520 |
| N12 | H46 | 1.011705 |
| N13 | C24 | 1.330284 |
| N13 | C22 | 1.322803 |
| N14 | C25 | 1.325338 |
| N14 | C22 | 1.318883 |
| C15 | C16 | 1.388919 |
| C16 | C19 | 1.466757 |
| C16 | C17 | 1.398192 |
| C17 | H29 | 1.078506 |
| C18 | H32 | 1.086286 |
| C18 | H33 | 1.084865 |
| C18 | H31 | 1.084766 |
| C21 | C23 | 1.510182 |
| C21 | H34 | 1.091056 |
| C21 | H35 | 1.088803 |
| C23 | H38 | 1.090593 |
| C23 | H37 | 1.090338 |
| C23 | H36 | 1.089497 |
| C24 | C26 | 1.383732 |
| C25 | C26 | 1.390886 |
| C26 | H39 | 1.080095 |
| C27 | H40 | 1.091078 |
| C27 | H41 | 1.090469 |
| C27 | H42 | 1.086680 |
| C28 | H43 | 1.090071 |
| C28 | H45 | 1.090042 |
| C28 | H44 | 1.086821 |
Solvation input
| CPCM Dielectric | -0.03710092Eh |
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 | -1797.80015646 | Eh |
| Nuclear Repulsion | 3122.66095083 | Eh |
| Electronic Energy | -4920.46110730 | Eh |
| One Electron Energy | -8673.08758952 | Eh |
| Two Electron Energy | 3752.62648222 | Eh |
| Potential Energy | -3589.17592100 | Eh |
| Kinetic Energy | 1791.37576454 | Eh |
| Virial Ratio | 2.00358629 | |
| Dispersion correction | -0.027917748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.92530 | 6.66201 | -3.26329 |
| y | 9.33389 | -9.17752 | 0.15636 |
| z | 0.97417 | -0.86968 | 0.10449 |
| μ [Debye] | 8.30839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80015646 | Eh |
| Final Single Point Energy | -1797.82807421 | |
| CPCM Dielectric | -0.03710092 | Eh |
| Nuclear Repulsion | 3122.66095083 | Eh |
| Dispersion correction | -0.027917748 | Eh |
Report data
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