GENERAL INFO
| Title: | ethoxisulfuron_CONF1323_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427704 |
| 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 | 1.642483 |
| S1 | O2 | 1.615117 |
| S1 | O4 | 1.436809 |
| S1 | O5 | 1.435118 |
| O2 | C13 | 1.389952 |
| O3 | C19 | 1.424800 |
| O3 | C14 | 1.342155 |
| O6 | C26 | 1.425944 |
| O6 | C23 | 1.318403 |
| O7 | C27 | 1.425079 |
| O7 | C24 | 1.318991 |
| O8 | C20 | 1.206149 |
| N9 | C20 | 1.381678 |
| N9 | H34 | 1.036548 |
| N10 | C21 | 1.378504 |
| N10 | C20 | 1.377381 |
| N10 | H35 | 1.011820 |
| N11 | C23 | 1.330175 |
| N11 | C21 | 1.322743 |
| N12 | C24 | 1.325967 |
| N12 | C21 | 1.319235 |
| C13 | C14 | 1.398801 |
| C13 | C15 | 1.379546 |
| C14 | C16 | 1.391620 |
| C15 | C17 | 1.387216 |
| C15 | H28 | 1.082045 |
| C16 | C18 | 1.388506 |
| C16 | H29 | 1.081181 |
| C17 | C18 | 1.385326 |
| C17 | H30 | 1.081136 |
| C18 | H31 | 1.082020 |
| C19 | C22 | 1.512657 |
| C19 | H32 | 1.093853 |
| C19 | H33 | 1.089837 |
| C22 | H37 | 1.090711 |
| C22 | H36 | 1.090277 |
| C22 | H38 | 1.090050 |
| C23 | C25 | 1.384369 |
| C24 | C25 | 1.390758 |
| C25 | H39 | 1.080190 |
| C26 | H40 | 1.090888 |
| C26 | H41 | 1.090367 |
| C26 | H42 | 1.086690 |
| C27 | H43 | 1.090127 |
| C27 | H45 | 1.089986 |
| C27 | H44 | 1.086853 |
Solvation input
| CPCM Dielectric | -0.03912434Eh |
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 | -1726.39018989 | Eh |
| Nuclear Repulsion | 2968.52654719 | Eh |
| Electronic Energy | -4694.91673708 | Eh |
| One Electron Energy | -8269.24100066 | Eh |
| Two Electron Energy | 3574.32426358 | Eh |
| Potential Energy | -3446.50171426 | Eh |
| Kinetic Energy | 1720.11152438 | Eh |
| Virial Ratio | 2.00365015 | |
| Dispersion correction | -0.027522893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.37769 | 6.47721 | -2.90047 |
| y | -20.79030 | 17.82056 | -2.96974 |
| z | 3.61446 | -2.59307 | 1.02139 |
| μ [Debye] | 10.86610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39018989 | Eh |
| Final Single Point Energy | -1726.41771278 | |
| CPCM Dielectric | -0.03912434 | Eh |
| Nuclear Repulsion | 2968.52654719 | Eh |
| Dispersion correction | -0.027522893 | Eh |
Report data
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