GENERAL INFO
| Title: | pyrazosulfuron_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426544 |
| 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 | 1.764322 |
| S1 | N10 | 1.651510 |
| S1 | O2 | 1.444147 |
| S1 | O3 | 1.443710 |
| O4 | C21 | 1.439110 |
| O4 | C19 | 1.321965 |
| O5 | C19 | 1.206166 |
| O6 | C20 | 1.212227 |
| O7 | C27 | 1.426114 |
| O7 | C24 | 1.318878 |
| O8 | C28 | 1.425052 |
| O8 | C25 | 1.319902 |
| N9 | C18 | 1.453104 |
| N9 | C15 | 1.345337 |
| N9 | N11 | 1.324573 |
| N10 | C20 | 1.371161 |
| N10 | H30 | 1.030306 |
| N11 | C17 | 1.315692 |
| N12 | C22 | 1.379322 |
| N12 | C20 | 1.372025 |
| N12 | H46 | 1.011796 |
| N13 | C24 | 1.329610 |
| N13 | C22 | 1.321327 |
| N14 | C25 | 1.325234 |
| N14 | C22 | 1.319263 |
| C15 | C16 | 1.388514 |
| C16 | C19 | 1.465245 |
| C16 | C17 | 1.399220 |
| C17 | H29 | 1.078344 |
| C18 | H32 | 1.086173 |
| C18 | H31 | 1.085082 |
| C18 | H33 | 1.084439 |
| C21 | C23 | 1.510165 |
| C21 | H34 | 1.091025 |
| C21 | H35 | 1.088606 |
| C23 | H38 | 1.090890 |
| C23 | H37 | 1.090358 |
| C23 | H36 | 1.089381 |
| C24 | C26 | 1.385083 |
| C25 | C26 | 1.390065 |
| C26 | H39 | 1.080189 |
| C27 | H41 | 1.090656 |
| C27 | H42 | 1.089629 |
| C27 | H40 | 1.086944 |
| C28 | H44 | 1.090037 |
| C28 | H45 | 1.089956 |
| C28 | H43 | 1.086792 |
Solvation input
| CPCM Dielectric | -0.03455143Eh |
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 | -1797.80305488 | Eh |
| Nuclear Repulsion | 3090.80636149 | Eh |
| Electronic Energy | -4888.60941637 | Eh |
| One Electron Energy | -8610.89980830 | Eh |
| Two Electron Energy | 3722.29039193 | Eh |
| Potential Energy | -3589.18476763 | Eh |
| Kinetic Energy | 1791.38171275 | Eh |
| Virial Ratio | 2.00358458 | |
| Dispersion correction | -0.025695244 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.34154 | 3.56687 | -1.77467 |
| y | 13.38123 | -12.14300 | 1.23823 |
| z | -6.65775 | 4.89051 | -1.76724 |
| μ [Debye] | 7.10149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80305488 | Eh |
| Final Single Point Energy | -1797.82875012 | |
| CPCM Dielectric | -0.03455143 | Eh |
| Nuclear Repulsion | 3090.80636149 | Eh |
| Dispersion correction | -0.025695244 | Eh |
Report data
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