GENERAL INFO
| Title: | pyrazosulfuron_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426515 |
| 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 | 1.764379 |
| S1 | N10 | 1.653106 |
| S1 | O2 | 1.444145 |
| S1 | O3 | 1.443465 |
| O4 | C21 | 1.438587 |
| O4 | C19 | 1.320604 |
| O5 | C19 | 1.206439 |
| O6 | C20 | 1.212475 |
| O7 | C27 | 1.426062 |
| O7 | C24 | 1.319021 |
| O8 | C28 | 1.424905 |
| O8 | C25 | 1.320106 |
| N9 | C18 | 1.452665 |
| N9 | C15 | 1.345542 |
| N9 | N11 | 1.324563 |
| N10 | C20 | 1.370489 |
| N10 | H30 | 1.029567 |
| N11 | C17 | 1.315807 |
| N12 | C22 | 1.379432 |
| N12 | C20 | 1.371713 |
| N12 | H46 | 1.011754 |
| N13 | C24 | 1.330202 |
| N13 | C22 | 1.321667 |
| N14 | C25 | 1.325237 |
| N14 | C22 | 1.319309 |
| C15 | C16 | 1.387884 |
| C16 | C19 | 1.465156 |
| C16 | C17 | 1.399077 |
| C17 | H29 | 1.078393 |
| C18 | H33 | 1.086477 |
| C18 | H32 | 1.085227 |
| C18 | H31 | 1.084845 |
| C21 | C23 | 1.506441 |
| C21 | H35 | 1.091961 |
| C21 | H34 | 1.091650 |
| C23 | H37 | 1.090445 |
| C23 | H36 | 1.090290 |
| C23 | H38 | 1.090132 |
| C24 | C26 | 1.385246 |
| C25 | C26 | 1.389791 |
| C26 | H39 | 1.080264 |
| C27 | H42 | 1.090713 |
| C27 | H40 | 1.089622 |
| C27 | H41 | 1.086923 |
| C28 | H45 | 1.090310 |
| C28 | H43 | 1.090224 |
| C28 | H44 | 1.086976 |
Solvation input
| CPCM Dielectric | -0.03531429Eh |
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 | -1797.80468407 | Eh |
| Nuclear Repulsion | 3064.21244611 | Eh |
| Electronic Energy | -4862.01713018 | Eh |
| One Electron Energy | -8557.72092950 | Eh |
| Two Electron Energy | 3695.70379932 | Eh |
| Potential Energy | -3589.17474879 | Eh |
| Kinetic Energy | 1791.37006472 | Eh |
| Virial Ratio | 2.00359201 | |
| Dispersion correction | -0.024967162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.63941 | 1.99724 | -1.64217 |
| y | 14.74949 | -13.30072 | 1.44877 |
| z | -8.39236 | 6.75420 | -1.63816 |
| μ [Debye] | 6.95135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80468407 | Eh |
| Final Single Point Energy | -1797.82965123 | |
| CPCM Dielectric | -0.03531429 | Eh |
| Nuclear Repulsion | 3064.21244611 | Eh |
| Dispersion correction | -0.024967162 | Eh |
Report data
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