GENERAL INFO
| Title: | pyrazosulfuron_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426524 |
| 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 | 1.765087 |
| S1 | N10 | 1.653171 |
| S1 | O2 | 1.443620 |
| S1 | O3 | 1.443620 |
| O4 | C21 | 1.438511 |
| O4 | C19 | 1.322725 |
| O5 | C19 | 1.206002 |
| O6 | C20 | 1.212370 |
| O7 | C27 | 1.426543 |
| O7 | C24 | 1.318770 |
| O8 | C28 | 1.424927 |
| O8 | C25 | 1.320063 |
| N9 | C18 | 1.452608 |
| N9 | C15 | 1.345348 |
| N9 | N11 | 1.324644 |
| N10 | C20 | 1.370740 |
| N10 | H30 | 1.030366 |
| N11 | C17 | 1.315669 |
| N12 | C22 | 1.379324 |
| N12 | C20 | 1.372050 |
| N12 | H46 | 1.011742 |
| N13 | C24 | 1.329826 |
| N13 | C22 | 1.321291 |
| N14 | C25 | 1.325389 |
| N14 | C22 | 1.319393 |
| C15 | C16 | 1.388702 |
| C16 | C19 | 1.465133 |
| C16 | C17 | 1.399406 |
| C17 | H29 | 1.078445 |
| C18 | H32 | 1.086430 |
| C18 | H31 | 1.084958 |
| C18 | H33 | 1.084650 |
| C21 | C23 | 1.510855 |
| C21 | H35 | 1.091192 |
| C21 | H34 | 1.088741 |
| C23 | H38 | 1.091004 |
| C23 | H36 | 1.090637 |
| C23 | H37 | 1.089736 |
| C24 | C26 | 1.385244 |
| C25 | C26 | 1.390133 |
| C26 | H39 | 1.080335 |
| C27 | H40 | 1.090766 |
| C27 | H41 | 1.089723 |
| C27 | H42 | 1.087029 |
| C28 | H43 | 1.090259 |
| C28 | H45 | 1.090104 |
| C28 | H44 | 1.086908 |
Solvation input
| CPCM Dielectric | -0.03481315Eh |
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 | -1797.80282740 | Eh |
| Nuclear Repulsion | 3094.71632379 | Eh |
| Electronic Energy | -4892.51915119 | Eh |
| One Electron Energy | -8618.64598031 | Eh |
| Two Electron Energy | 3726.12682911 | Eh |
| Potential Energy | -3589.17392691 | Eh |
| Kinetic Energy | 1791.37109951 | Eh |
| Virial Ratio | 2.00359039 | |
| Dispersion correction | -0.025735548 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.10679 | 6.29152 | -1.81527 |
| y | 12.59239 | -11.08904 | 1.50335 |
| z | -8.61822 | 6.98393 | -1.63429 |
| μ [Debye] | 7.29020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8028274 | Eh |
| Final Single Point Energy | -1797.82856295 | |
| CPCM Dielectric | -0.03481315 | Eh |
| Nuclear Repulsion | 3094.71632379 | Eh |
| Dispersion correction | -0.025735548 | Eh |
Report data
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