GENERAL INFO
| Title: | ethoxisulfuron_CONF1330_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427702 |
| 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 | 1.644694 |
| S1 | O2 | 1.607390 |
| S1 | O5 | 1.437820 |
| S1 | O4 | 1.436670 |
| O2 | C13 | 1.390588 |
| O3 | C19 | 1.424165 |
| O3 | C14 | 1.338860 |
| O6 | C26 | 1.424969 |
| O6 | C23 | 1.319315 |
| O7 | C27 | 1.425309 |
| O7 | C24 | 1.318701 |
| O8 | C20 | 1.206462 |
| N9 | C20 | 1.376233 |
| N9 | H34 | 1.033371 |
| N10 | C21 | 1.378715 |
| N10 | C20 | 1.377213 |
| N10 | H35 | 1.011730 |
| N11 | C23 | 1.325520 |
| N11 | C21 | 1.318747 |
| N12 | C24 | 1.330371 |
| N12 | C21 | 1.322294 |
| C13 | C14 | 1.397879 |
| C13 | C15 | 1.378111 |
| C14 | C16 | 1.391563 |
| C15 | C17 | 1.388231 |
| C15 | H28 | 1.081833 |
| C16 | C18 | 1.388926 |
| C16 | H29 | 1.080912 |
| C17 | C18 | 1.384665 |
| C17 | H30 | 1.081049 |
| C18 | H31 | 1.082016 |
| C19 | C22 | 1.512217 |
| C19 | H32 | 1.093674 |
| C19 | H33 | 1.089753 |
| C22 | H38 | 1.090776 |
| C22 | H36 | 1.089348 |
| C22 | H37 | 1.089007 |
| C23 | C25 | 1.390460 |
| C24 | C25 | 1.384568 |
| C25 | H39 | 1.080161 |
| C26 | H41 | 1.090032 |
| C26 | H40 | 1.089967 |
| C26 | H42 | 1.086747 |
| C27 | H44 | 1.090624 |
| C27 | H43 | 1.090477 |
| C27 | H45 | 1.086716 |
Solvation input
| CPCM Dielectric | -0.03736480Eh |
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 | -1726.39175990 | Eh |
| Nuclear Repulsion | 2893.30730410 | Eh |
| Electronic Energy | -4619.69906401 | Eh |
| One Electron Energy | -8119.39457983 | Eh |
| Two Electron Energy | 3499.69551582 | Eh |
| Potential Energy | -3446.51096900 | Eh |
| Kinetic Energy | 1720.11920910 | Eh |
| Virial Ratio | 2.00364658 | |
| Dispersion correction | -0.025113881 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.86253 | 1.91830 | -1.94423 |
| y | -14.75979 | 12.82856 | -1.93123 |
| z | 12.73673 | -10.36079 | 2.37594 |
| μ [Debye] | 9.21899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.3917599 | Eh |
| Final Single Point Energy | -1726.41687378 | |
| CPCM Dielectric | -0.0373648 | Eh |
| Nuclear Repulsion | 2893.3073041 | Eh |
| Dispersion correction | -0.025113881 | Eh |
Report data
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