GENERAL INFO
| Title: | ethoxisulfuron_CONF1225_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427771 |
| 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 | 1.644454 |
| S1 | O2 | 1.622788 |
| S1 | O4 | 1.439580 |
| S1 | O5 | 1.431488 |
| O2 | C13 | 1.389363 |
| O3 | C19 | 1.425598 |
| O3 | C14 | 1.338817 |
| O6 | C26 | 1.423757 |
| O6 | C23 | 1.317942 |
| O7 | C27 | 1.424767 |
| O7 | C24 | 1.320153 |
| O8 | C20 | 1.204706 |
| N9 | C20 | 1.388117 |
| N9 | H34 | 1.034738 |
| N10 | C21 | 1.383412 |
| N10 | C20 | 1.374237 |
| N10 | H35 | 1.011666 |
| N11 | C23 | 1.330931 |
| N11 | C21 | 1.322033 |
| N12 | C24 | 1.326046 |
| N12 | C21 | 1.318255 |
| C13 | C14 | 1.400943 |
| C13 | C15 | 1.380849 |
| C14 | C16 | 1.391783 |
| C15 | C17 | 1.388916 |
| C15 | H28 | 1.081725 |
| C16 | C18 | 1.389011 |
| C16 | H29 | 1.081170 |
| C17 | C18 | 1.384515 |
| C17 | H30 | 1.081064 |
| C18 | H31 | 1.081835 |
| C19 | C22 | 1.507343 |
| C19 | H32 | 1.095029 |
| C19 | H33 | 1.094752 |
| C22 | H36 | 1.090232 |
| C22 | H37 | 1.090090 |
| C22 | H38 | 1.089940 |
| C23 | C25 | 1.385140 |
| C24 | C25 | 1.388768 |
| C25 | H39 | 1.080270 |
| C26 | H42 | 1.090534 |
| C26 | H41 | 1.090402 |
| C26 | H40 | 1.086822 |
| C27 | H43 | 1.090546 |
| C27 | H45 | 1.089959 |
| C27 | H44 | 1.086797 |
Solvation input
| CPCM Dielectric | -0.03917477Eh |
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 | -1726.38875262 | Eh |
| Nuclear Repulsion | 3084.66470361 | Eh |
| Electronic Energy | -4811.05345623 | Eh |
| One Electron Energy | -8500.82491962 | Eh |
| Two Electron Energy | 3689.77146339 | Eh |
| Potential Energy | -3446.49929508 | Eh |
| Kinetic Energy | 1720.11054246 | Eh |
| Virial Ratio | 2.00364989 | |
| Dispersion correction | -0.032921371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.27202 | 11.55601 | -4.71601 |
| y | -12.67136 | 11.73976 | -0.93160 |
| z | 6.92237 | -5.74058 | 1.18179 |
| μ [Debye] | 12.58262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.38875262 | Eh |
| Final Single Point Energy | -1726.42167399 | |
| CPCM Dielectric | -0.03917477 | Eh |
| Nuclear Repulsion | 3084.66470361 | Eh |
| Dispersion correction | -0.032921371 | Eh |
Report data
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