GENERAL INFO
| Title: | ethoxisulfuron_CONF1329_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427703 |
| 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 | 1.644939 |
| S1 | O2 | 1.606804 |
| S1 | O5 | 1.437805 |
| S1 | O4 | 1.436739 |
| O2 | C13 | 1.390963 |
| O3 | C19 | 1.424224 |
| O3 | C14 | 1.339044 |
| O6 | C26 | 1.425233 |
| O6 | C23 | 1.319392 |
| O7 | C27 | 1.425533 |
| O7 | C24 | 1.318737 |
| O8 | C20 | 1.206530 |
| N9 | C20 | 1.376193 |
| N9 | H34 | 1.033902 |
| N10 | C21 | 1.378628 |
| N10 | C20 | 1.377135 |
| N10 | H35 | 1.011743 |
| N11 | C23 | 1.325452 |
| N11 | C21 | 1.318625 |
| N12 | C24 | 1.330289 |
| N12 | C21 | 1.322401 |
| C13 | C14 | 1.397734 |
| C13 | C15 | 1.378031 |
| C14 | C16 | 1.391436 |
| C15 | C17 | 1.388266 |
| C15 | H28 | 1.081835 |
| C16 | C18 | 1.389000 |
| C16 | H29 | 1.081067 |
| C17 | C18 | 1.384726 |
| C17 | H30 | 1.081084 |
| C18 | H31 | 1.082045 |
| C19 | C22 | 1.512285 |
| C19 | H32 | 1.093601 |
| C19 | H33 | 1.089735 |
| C22 | H37 | 1.090796 |
| C22 | H38 | 1.089309 |
| C22 | H36 | 1.089102 |
| C23 | C25 | 1.390491 |
| C24 | C25 | 1.384585 |
| C25 | H39 | 1.080143 |
| C26 | H41 | 1.089995 |
| C26 | H40 | 1.089902 |
| C26 | H42 | 1.086741 |
| C27 | H44 | 1.090509 |
| C27 | H43 | 1.090493 |
| C27 | H45 | 1.086723 |
Solvation input
| CPCM Dielectric | -0.03730625Eh |
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 | -1726.39170901 | Eh |
| Nuclear Repulsion | 2892.36702288 | Eh |
| Electronic Energy | -4618.75873189 | Eh |
| One Electron Energy | -8117.51732854 | Eh |
| Two Electron Energy | 3498.75859665 | Eh |
| Potential Energy | -3446.51061542 | Eh |
| Kinetic Energy | 1720.11890641 | Eh |
| Virial Ratio | 2.00364673 | |
| Dispersion correction | -0.025090505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.16520 | 1.33096 | -1.83424 |
| y | -14.17532 | 12.32831 | -1.84702 |
| z | 13.41791 | -10.90716 | 2.51075 |
| μ [Debye] | 9.19266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39170901 | Eh |
| Final Single Point Energy | -1726.41679951 | |
| CPCM Dielectric | -0.03730625 | Eh |
| Nuclear Repulsion | 2892.36702288 | Eh |
| Dispersion correction | -0.025090505 | Eh |
Report data
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