GENERAL INFO
| Title: | pyrazosulfuron_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426509 |
| 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 | 1.763463 |
| S1 | N10 | 1.652159 |
| S1 | O3 | 1.444276 |
| S1 | O2 | 1.443427 |
| O4 | C21 | 1.438872 |
| O4 | C19 | 1.320460 |
| O5 | C19 | 1.206551 |
| O6 | C20 | 1.212303 |
| O7 | C27 | 1.426323 |
| O7 | C24 | 1.318817 |
| O8 | C28 | 1.424952 |
| O8 | C25 | 1.320043 |
| N9 | C18 | 1.452422 |
| N9 | C15 | 1.345609 |
| N9 | N11 | 1.324169 |
| N10 | C20 | 1.370153 |
| N10 | H30 | 1.030110 |
| N11 | C17 | 1.316121 |
| N12 | C22 | 1.379313 |
| N12 | C20 | 1.371574 |
| N12 | H46 | 1.011804 |
| N13 | C24 | 1.329910 |
| N13 | C22 | 1.321571 |
| N14 | C25 | 1.325317 |
| N14 | C22 | 1.319288 |
| C15 | C16 | 1.387609 |
| C16 | C19 | 1.465311 |
| C16 | C17 | 1.398952 |
| C17 | H29 | 1.078473 |
| C18 | H32 | 1.086647 |
| C18 | H33 | 1.084732 |
| C18 | H31 | 1.084670 |
| C21 | C23 | 1.506512 |
| C21 | H34 | 1.092021 |
| C21 | H35 | 1.091584 |
| C23 | H36 | 1.090336 |
| C23 | H38 | 1.090318 |
| C23 | H37 | 1.090077 |
| C24 | C26 | 1.385136 |
| C25 | C26 | 1.389890 |
| C26 | H39 | 1.080251 |
| C27 | H41 | 1.090662 |
| C27 | H40 | 1.089573 |
| C27 | H42 | 1.086887 |
| C28 | H43 | 1.090155 |
| C28 | H44 | 1.090107 |
| C28 | H45 | 1.086911 |
Solvation input
| CPCM Dielectric | -0.03523723Eh |
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 | -1797.80473266 | Eh |
| Nuclear Repulsion | 3059.50424301 | Eh |
| Electronic Energy | -4857.30897567 | Eh |
| One Electron Energy | -8548.31895939 | Eh |
| Two Electron Energy | 3691.00998372 | Eh |
| Potential Energy | -3589.18068206 | Eh |
| Kinetic Energy | 1791.37594940 | Eh |
| Virial Ratio | 2.00358874 | |
| Dispersion correction | -0.024900319 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.79020 | 2.06058 | -1.72963 |
| y | 13.79637 | -12.54856 | 1.24781 |
| z | 9.15589 | -7.53914 | 1.61674 |
| μ [Debye] | 6.80257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80473266 | Eh |
| Final Single Point Energy | -1797.82963298 | |
| CPCM Dielectric | -0.03523723 | Eh |
| Nuclear Repulsion | 3059.50424301 | Eh |
| Dispersion correction | -0.024900319 | Eh |
Report data
This HTML file
