GENERAL INFO
| Title: | ethoxisulfuron_CONF1333_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427699 |
| 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 | 1.643458 |
| S1 | O2 | 1.615731 |
| S1 | O4 | 1.436619 |
| S1 | O5 | 1.434772 |
| O2 | C13 | 1.389310 |
| O3 | C19 | 1.424714 |
| O3 | C14 | 1.341743 |
| O6 | C26 | 1.425861 |
| O6 | C23 | 1.318479 |
| O7 | C27 | 1.424962 |
| O7 | C24 | 1.319079 |
| O8 | C20 | 1.206357 |
| N9 | C20 | 1.379836 |
| N9 | H34 | 1.035530 |
| N10 | C21 | 1.378225 |
| N10 | C20 | 1.377519 |
| N10 | H35 | 1.011927 |
| N11 | C23 | 1.330159 |
| N11 | C21 | 1.322665 |
| N12 | C24 | 1.325720 |
| N12 | C21 | 1.319296 |
| C13 | C14 | 1.398307 |
| C13 | C15 | 1.379093 |
| C14 | C16 | 1.391132 |
| C15 | C17 | 1.387842 |
| C15 | H28 | 1.082173 |
| C16 | C18 | 1.389017 |
| C16 | H29 | 1.081104 |
| C17 | C18 | 1.384982 |
| C17 | H30 | 1.081137 |
| C18 | H31 | 1.082029 |
| C19 | C22 | 1.512937 |
| C19 | H32 | 1.093859 |
| C19 | H33 | 1.089315 |
| C22 | H36 | 1.090764 |
| C22 | H38 | 1.090335 |
| C22 | H37 | 1.090009 |
| C23 | C25 | 1.384287 |
| C24 | C25 | 1.390620 |
| C25 | H39 | 1.080194 |
| C26 | H40 | 1.090831 |
| C26 | H41 | 1.090416 |
| C26 | H42 | 1.086696 |
| C27 | H44 | 1.090274 |
| C27 | H43 | 1.089944 |
| C27 | H45 | 1.086878 |
Solvation input
| CPCM Dielectric | -0.03870269Eh |
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 | -1726.39091049 | Eh |
| Nuclear Repulsion | 2933.87727295 | Eh |
| Electronic Energy | -4660.26818344 | Eh |
| One Electron Energy | -8200.19765702 | Eh |
| Two Electron Energy | 3539.92947358 | Eh |
| Potential Energy | -3446.50183706 | Eh |
| Kinetic Energy | 1720.11092656 | Eh |
| Virial Ratio | 2.00365092 | |
| Dispersion correction | -0.026180894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.60951 | 4.98468 | -2.62483 |
| y | -20.39968 | 17.61330 | -2.78638 |
| z | 4.20954 | -2.99831 | 1.21124 |
| μ [Debye] | 10.20549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39091049 | Eh |
| Final Single Point Energy | -1726.41709139 | |
| CPCM Dielectric | -0.03870269 | Eh |
| Nuclear Repulsion | 2933.87727295 | Eh |
| Dispersion correction | -0.026180894 | Eh |
Report data
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