GENERAL INFO
| Title: | ethoxisulfuron_CONF1230_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427763 |
| 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 | 1.647455 |
| S1 | O2 | 1.613890 |
| S1 | O4 | 1.438722 |
| S1 | O5 | 1.438446 |
| O2 | C13 | 1.388446 |
| O3 | C19 | 1.425344 |
| O3 | C14 | 1.338938 |
| O6 | C26 | 1.425526 |
| O6 | C23 | 1.319041 |
| O7 | C27 | 1.425120 |
| O7 | C24 | 1.319473 |
| O8 | C20 | 1.209445 |
| N9 | C20 | 1.373928 |
| N9 | H34 | 1.032742 |
| N10 | C21 | 1.379077 |
| N10 | C20 | 1.374411 |
| N10 | H35 | 1.011838 |
| N11 | C23 | 1.329947 |
| N11 | C21 | 1.322382 |
| N12 | C24 | 1.325574 |
| N12 | C21 | 1.318827 |
| C13 | C14 | 1.396762 |
| C13 | C15 | 1.377865 |
| C14 | C16 | 1.389743 |
| C15 | C17 | 1.389473 |
| C15 | H28 | 1.081425 |
| C16 | C18 | 1.389707 |
| C16 | H29 | 1.081818 |
| C17 | C18 | 1.385521 |
| C17 | H30 | 1.081298 |
| C18 | H31 | 1.082014 |
| C19 | C22 | 1.507706 |
| C19 | H32 | 1.094488 |
| C19 | H33 | 1.094187 |
| C22 | H38 | 1.090361 |
| C22 | H36 | 1.090016 |
| C22 | H37 | 1.089750 |
| C23 | C25 | 1.384395 |
| C24 | C25 | 1.390383 |
| C25 | H39 | 1.080223 |
| C26 | H40 | 1.090716 |
| C26 | H42 | 1.090570 |
| C26 | H41 | 1.086766 |
| C27 | H44 | 1.090098 |
| C27 | H43 | 1.090027 |
| C27 | H45 | 1.086878 |
Solvation input
| CPCM Dielectric | -0.03561953Eh |
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 | -1726.39362108 | Eh |
| Nuclear Repulsion | 2804.01208044 | Eh |
| Electronic Energy | -4530.40570152 | Eh |
| One Electron Energy | -7941.58822756 | Eh |
| Two Electron Energy | 3411.18252604 | Eh |
| Potential Energy | -3446.50554631 | Eh |
| Kinetic Energy | 1720.11192523 | Eh |
| Virial Ratio | 2.00365191 | |
| Dispersion correction | -0.022750893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.82254 | -7.04105 | -1.21851 |
| y | 2.65989 | -2.30803 | 0.35186 |
| z | -7.29112 | 7.89437 | 0.60325 |
| μ [Debye] | 3.56984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39362108 | Eh |
| Final Single Point Energy | -1726.41637197 | |
| CPCM Dielectric | -0.03561953 | Eh |
| Nuclear Repulsion | 2804.01208044 | Eh |
| Dispersion correction | -0.022750893 | Eh |
Report data
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