GENERAL INFO
| Title: | ethoxisulfuron_CONF1242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427755 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.644476 |
| S1 | O2 | 1.615192 |
| S1 | O4 | 1.438647 |
| S1 | O5 | 1.437153 |
| O2 | C13 | 1.388374 |
| O3 | C19 | 1.424783 |
| O3 | C14 | 1.338075 |
| O6 | C26 | 1.425471 |
| O6 | C23 | 1.319000 |
| O7 | C27 | 1.425087 |
| O7 | C24 | 1.319419 |
| O8 | C20 | 1.209506 |
| N9 | C20 | 1.372866 |
| N9 | H34 | 1.032890 |
| N10 | C21 | 1.378830 |
| N10 | C20 | 1.374623 |
| N10 | H35 | 1.011746 |
| N11 | C23 | 1.329922 |
| N11 | C21 | 1.322462 |
| N12 | C24 | 1.325647 |
| N12 | C21 | 1.318896 |
| C13 | C14 | 1.398049 |
| C13 | C15 | 1.377540 |
| C14 | C16 | 1.390754 |
| C15 | C17 | 1.389169 |
| C15 | H28 | 1.081459 |
| C16 | C18 | 1.389803 |
| C16 | H29 | 1.081251 |
| C17 | C18 | 1.385095 |
| C17 | H30 | 1.081180 |
| C18 | H31 | 1.082000 |
| C19 | C22 | 1.512456 |
| C19 | H33 | 1.093658 |
| C19 | H32 | 1.089692 |
| C22 | H36 | 1.090791 |
| C22 | H37 | 1.090456 |
| C22 | H38 | 1.090364 |
| C23 | C25 | 1.384309 |
| C24 | C25 | 1.390517 |
| C25 | H39 | 1.080237 |
| C26 | H40 | 1.090676 |
| C26 | H42 | 1.090614 |
| C26 | H41 | 1.086717 |
| C27 | H43 | 1.090077 |
| C27 | H44 | 1.090059 |
| C27 | H45 | 1.086875 |
Solvation input
| CPCM Dielectric | -0.03717066Eh |
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 | -1726.39318241 | Eh |
| Nuclear Repulsion | 2785.90909859 | Eh |
| Electronic Energy | -4512.30228100 | Eh |
| One Electron Energy | -7905.36065870 | Eh |
| Two Electron Energy | 3393.05837770 | Eh |
| Potential Energy | -3446.50316819 | Eh |
| Kinetic Energy | 1720.10998578 | Eh |
| Virial Ratio | 2.00365279 | |
| Dispersion correction | -0.022177446 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.31807 | -13.21465 | -0.89659 |
| y | -2.37881 | 2.32349 | -0.05532 |
| z | -0.28842 | 1.37000 | 1.08159 |
| μ [Debye] | 3.57370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39318241 | Eh |
| Final Single Point Energy | -1726.41535986 | |
| CPCM Dielectric | -0.03717066 | Eh |
| Nuclear Repulsion | 2785.90909859 | Eh |
| Dispersion correction | -0.022177446 | Eh |
Report data
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