GENERAL INFO
| Title: | ethoxisulfuron_CONF1275_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427741 |
| 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 | 1.644003 |
| S1 | O2 | 1.612834 |
| S1 | O4 | 1.436814 |
| S1 | O5 | 1.435156 |
| O2 | C13 | 1.389769 |
| O3 | C19 | 1.423279 |
| O3 | C14 | 1.339804 |
| O6 | C26 | 1.425675 |
| O6 | C23 | 1.318533 |
| O7 | C27 | 1.424932 |
| O7 | C24 | 1.318931 |
| O8 | C20 | 1.206446 |
| N9 | C20 | 1.377448 |
| N9 | H34 | 1.033973 |
| N10 | C20 | 1.378203 |
| N10 | C21 | 1.377958 |
| N10 | H35 | 1.011910 |
| N11 | C23 | 1.330534 |
| N11 | C21 | 1.323183 |
| N12 | C24 | 1.325885 |
| N12 | C21 | 1.319094 |
| C13 | C14 | 1.398086 |
| C13 | C15 | 1.378141 |
| C14 | C16 | 1.390631 |
| C15 | C17 | 1.388710 |
| C15 | H28 | 1.082135 |
| C16 | C18 | 1.389714 |
| C16 | H29 | 1.081253 |
| C17 | C18 | 1.384689 |
| C17 | H30 | 1.081231 |
| C18 | H31 | 1.082090 |
| C19 | C22 | 1.507911 |
| C19 | H33 | 1.095089 |
| C19 | H32 | 1.094387 |
| C22 | H38 | 1.090123 |
| C22 | H36 | 1.089953 |
| C22 | H37 | 1.089840 |
| C23 | C25 | 1.384086 |
| C24 | C25 | 1.390652 |
| C25 | H39 | 1.080232 |
| C26 | H40 | 1.090919 |
| C26 | H41 | 1.090491 |
| C26 | H42 | 1.086685 |
| C27 | H45 | 1.090218 |
| C27 | H44 | 1.089942 |
| C27 | H43 | 1.086873 |
Solvation input
| CPCM Dielectric | -0.03788318Eh |
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 | -1726.39304247 | Eh |
| Nuclear Repulsion | 2928.76363712 | Eh |
| Electronic Energy | -4655.15667960 | Eh |
| One Electron Energy | -8190.03204162 | Eh |
| Two Electron Energy | 3534.87536203 | Eh |
| Potential Energy | -3446.50318877 | Eh |
| Kinetic Energy | 1720.11014630 | Eh |
| Virial Ratio | 2.00365261 | |
| Dispersion correction | -0.026331037 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.46200 | 5.99407 | -2.46793 |
| y | -17.53920 | 14.86304 | -2.67616 |
| z | 6.75679 | -5.40127 | 1.35551 |
| μ [Debye] | 9.87381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39304247 | Eh |
| Final Single Point Energy | -1726.41937351 | |
| CPCM Dielectric | -0.03788318 | Eh |
| Nuclear Repulsion | 2928.76363712 | Eh |
| Dispersion correction | -0.026331037 | Eh |
Report data
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