GENERAL INFO
| Title: | ethoxisulfuron_CONF1347_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427692 |
| 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 | 1.642985 |
| S1 | O2 | 1.613017 |
| S1 | O4 | 1.437289 |
| S1 | O5 | 1.435356 |
| O2 | C13 | 1.390369 |
| O3 | C19 | 1.424793 |
| O3 | C14 | 1.340805 |
| O6 | C26 | 1.425700 |
| O6 | C23 | 1.318720 |
| O7 | C27 | 1.425102 |
| O7 | C24 | 1.319286 |
| O8 | C20 | 1.206562 |
| N9 | C20 | 1.378496 |
| N9 | H34 | 1.034774 |
| N10 | C21 | 1.378394 |
| N10 | C20 | 1.377180 |
| N10 | H35 | 1.011890 |
| N11 | C23 | 1.330120 |
| N11 | C21 | 1.322499 |
| N12 | C24 | 1.325614 |
| N12 | C21 | 1.319059 |
| C13 | C14 | 1.398033 |
| C13 | C15 | 1.378787 |
| C14 | C16 | 1.391268 |
| C15 | C17 | 1.388088 |
| C15 | H28 | 1.082135 |
| C16 | C18 | 1.389042 |
| C16 | H29 | 1.081136 |
| C17 | C18 | 1.384914 |
| C17 | H30 | 1.081167 |
| C18 | H31 | 1.082048 |
| C19 | C22 | 1.513075 |
| C19 | H32 | 1.093867 |
| C19 | H33 | 1.089060 |
| C22 | H37 | 1.090764 |
| C22 | H36 | 1.090402 |
| C22 | H38 | 1.090084 |
| C23 | C25 | 1.384287 |
| C24 | C25 | 1.390594 |
| C25 | H39 | 1.080214 |
| C26 | H40 | 1.090817 |
| C26 | H41 | 1.090498 |
| C26 | H42 | 1.086684 |
| C27 | H44 | 1.090200 |
| C27 | H43 | 1.089974 |
| C27 | H45 | 1.086869 |
Solvation input
| CPCM Dielectric | -0.03860017Eh |
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 | -1726.39204958 | Eh |
| Nuclear Repulsion | 2913.20135675 | Eh |
| Electronic Energy | -4639.59340633 | Eh |
| One Electron Energy | -8158.97856374 | Eh |
| Two Electron Energy | 3519.38515742 | Eh |
| Potential Energy | -3446.50074165 | Eh |
| Kinetic Energy | 1720.10869207 | Eh |
| Virial Ratio | 2.00365288 | |
| Dispersion correction | -0.025435103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.11419 | 3.65503 | -2.45916 |
| y | -20.12442 | 17.39506 | -2.72936 |
| z | 4.75835 | -3.41931 | 1.33904 |
| μ [Debye] | 9.93902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39204958 | Eh |
| Final Single Point Energy | -1726.41748468 | |
| CPCM Dielectric | -0.03860017 | Eh |
| Nuclear Repulsion | 2913.20135675 | Eh |
| Dispersion correction | -0.025435103 | Eh |
Report data
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