GENERAL INFO
| Title: | pyrazosulfuron_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426512 |
| 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 | 1.763717 |
| S1 | N10 | 1.652159 |
| S1 | O3 | 1.444351 |
| S1 | O2 | 1.443527 |
| O4 | C21 | 1.439081 |
| O4 | C19 | 1.320568 |
| O5 | C19 | 1.206585 |
| O6 | C20 | 1.212003 |
| O7 | C27 | 1.426273 |
| O7 | C24 | 1.318867 |
| O8 | C28 | 1.424983 |
| O8 | C25 | 1.319999 |
| N9 | C18 | 1.452517 |
| N9 | C15 | 1.345565 |
| N9 | N11 | 1.324256 |
| N10 | C20 | 1.370261 |
| N10 | H30 | 1.030379 |
| N11 | C17 | 1.316125 |
| N12 | C22 | 1.379452 |
| N12 | C20 | 1.371445 |
| N12 | H46 | 1.011769 |
| N13 | C24 | 1.329876 |
| N13 | C22 | 1.321602 |
| N14 | C25 | 1.325424 |
| N14 | C22 | 1.319294 |
| C15 | C16 | 1.387789 |
| C16 | C19 | 1.465186 |
| C16 | C17 | 1.399004 |
| C17 | H29 | 1.078525 |
| C18 | H31 | 1.086602 |
| C18 | H32 | 1.084780 |
| C18 | H33 | 1.084685 |
| C21 | C23 | 1.506574 |
| C21 | H34 | 1.091991 |
| C21 | H35 | 1.091647 |
| C23 | H37 | 1.090433 |
| C23 | H38 | 1.090352 |
| C23 | H36 | 1.090143 |
| C24 | C26 | 1.385080 |
| C25 | C26 | 1.389972 |
| C26 | H39 | 1.080313 |
| C27 | H42 | 1.090718 |
| C27 | H41 | 1.089466 |
| C27 | H40 | 1.086868 |
| C28 | H44 | 1.090180 |
| C28 | H45 | 1.090120 |
| C28 | H43 | 1.086913 |
Solvation input
| CPCM Dielectric | -0.03510892Eh |
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 | -1797.80457442 | Eh |
| Nuclear Repulsion | 3064.39761481 | Eh |
| Electronic Energy | -4862.20218923 | Eh |
| One Electron Energy | -8558.09920639 | Eh |
| Two Electron Energy | 3695.89701716 | Eh |
| Potential Energy | -3589.18065623 | Eh |
| Kinetic Energy | 1791.37608181 | Eh |
| Virial Ratio | 2.00358858 | |
| Dispersion correction | -0.025001750 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.09426 | 2.33121 | -1.76306 |
| y | 13.73907 | -12.49473 | 1.24433 |
| z | 9.42492 | -7.78047 | 1.64445 |
| μ [Debye] | 6.89616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80457442 | Eh |
| Final Single Point Energy | -1797.82957617 | |
| CPCM Dielectric | -0.03510892 | Eh |
| Nuclear Repulsion | 3064.39761481 | Eh |
| Dispersion correction | -0.025001750 | Eh |
Report data
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