GENERAL INFO
| Title: | pyrazosulfuron_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426542 |
| 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 | 1.768880 |
| S1 | N10 | 1.656986 |
| S1 | O3 | 1.442766 |
| S1 | O2 | 1.442014 |
| O4 | C21 | 1.437427 |
| O4 | C19 | 1.322701 |
| O5 | C19 | 1.206103 |
| O6 | C20 | 1.211534 |
| O7 | C27 | 1.425679 |
| O7 | C24 | 1.318258 |
| O8 | C28 | 1.424387 |
| O8 | C25 | 1.319955 |
| N9 | C18 | 1.451948 |
| N9 | C15 | 1.344958 |
| N9 | N11 | 1.324929 |
| N10 | C20 | 1.374332 |
| N10 | H30 | 1.030536 |
| N11 | C17 | 1.315014 |
| N12 | C22 | 1.380703 |
| N12 | C20 | 1.372565 |
| N12 | H46 | 1.011801 |
| N13 | C24 | 1.329869 |
| N13 | C22 | 1.321014 |
| N14 | C25 | 1.325488 |
| N14 | C22 | 1.319638 |
| C15 | C16 | 1.389793 |
| C16 | C19 | 1.464697 |
| C16 | C17 | 1.399668 |
| C17 | H29 | 1.078295 |
| C18 | H32 | 1.086068 |
| C18 | H33 | 1.085638 |
| C18 | H31 | 1.084593 |
| C21 | C23 | 1.510987 |
| C21 | H34 | 1.090713 |
| C21 | H35 | 1.088460 |
| C23 | H38 | 1.090650 |
| C23 | H37 | 1.090357 |
| C23 | H36 | 1.089736 |
| C24 | C26 | 1.385469 |
| C25 | C26 | 1.389616 |
| C26 | H39 | 1.080275 |
| C27 | H41 | 1.090412 |
| C27 | H40 | 1.089465 |
| C27 | H42 | 1.086894 |
| C28 | H44 | 1.090359 |
| C28 | H43 | 1.090058 |
| C28 | H45 | 1.086914 |
Solvation input
| CPCM Dielectric | -0.03530683Eh |
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 | -1797.80059979 | Eh |
| Nuclear Repulsion | 3150.75011999 | Eh |
| Electronic Energy | -4948.55071977 | Eh |
| One Electron Energy | -8730.54162634 | Eh |
| Two Electron Energy | 3781.99090657 | Eh |
| Potential Energy | -3589.18013779 | Eh |
| Kinetic Energy | 1791.37953800 | Eh |
| Virial Ratio | 2.00358442 | |
| Dispersion correction | -0.027730527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.94115 | 8.81882 | -2.12233 |
| y | 10.05250 | -8.82092 | 1.23157 |
| z | 10.83750 | -8.92102 | 1.91648 |
| μ [Debye] | 7.91392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80059979 | Eh |
| Final Single Point Energy | -1797.82833031 | |
| CPCM Dielectric | -0.03530683 | Eh |
| Nuclear Repulsion | 3150.75011999 | Eh |
| Dispersion correction | -0.027730527 | Eh |
Report data
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