GENERAL INFO
| Title: | ethoxisulfuron_CONF1279_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427735 |
| 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 | 1.644928 |
| S1 | O2 | 1.610079 |
| S1 | O5 | 1.437689 |
| S1 | O4 | 1.436323 |
| O2 | C13 | 1.390370 |
| O3 | C19 | 1.422379 |
| O3 | C14 | 1.337999 |
| O6 | C26 | 1.425337 |
| O6 | C23 | 1.318725 |
| O7 | C27 | 1.425099 |
| O7 | C24 | 1.319226 |
| O8 | C20 | 1.206918 |
| N9 | C20 | 1.376489 |
| N9 | H34 | 1.033204 |
| N10 | C21 | 1.379141 |
| N10 | C20 | 1.377472 |
| N10 | H35 | 1.011823 |
| N11 | C23 | 1.330260 |
| N11 | C21 | 1.322843 |
| N12 | C24 | 1.326111 |
| N12 | C21 | 1.318809 |
| C13 | C14 | 1.397592 |
| C13 | C15 | 1.377668 |
| C14 | C16 | 1.390650 |
| C15 | C17 | 1.389265 |
| C15 | H28 | 1.082090 |
| C16 | C18 | 1.389939 |
| C16 | H29 | 1.081404 |
| C17 | C18 | 1.384663 |
| C17 | H30 | 1.081204 |
| C18 | H31 | 1.082111 |
| C19 | C22 | 1.507608 |
| C19 | H32 | 1.094966 |
| C19 | H33 | 1.094766 |
| C22 | H37 | 1.090243 |
| C22 | H36 | 1.090202 |
| C22 | H38 | 1.089806 |
| C23 | C25 | 1.384443 |
| C24 | C25 | 1.390315 |
| C25 | H39 | 1.080197 |
| C26 | H41 | 1.090784 |
| C26 | H42 | 1.090732 |
| C26 | H40 | 1.086790 |
| C27 | H44 | 1.090084 |
| C27 | H45 | 1.089977 |
| C27 | H43 | 1.086873 |
Solvation input
| CPCM Dielectric | -0.03741726Eh |
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 | -1726.39325388 | Eh |
| Nuclear Repulsion | 2904.24650634 | Eh |
| Electronic Energy | -4630.63976022 | Eh |
| One Electron Energy | -8141.18207088 | Eh |
| Two Electron Energy | 3510.54231066 | Eh |
| Potential Energy | -3446.49938822 | Eh |
| Kinetic Energy | 1720.10613434 | Eh |
| Virial Ratio | 2.00365508 | |
| Dispersion correction | -0.025478902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.52373 | 9.47464 | -3.04909 |
| y | -12.45359 | 10.60188 | -1.85171 |
| z | -7.87471 | 7.19560 | -0.67910 |
| μ [Debye] | 9.23025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39325388 | Eh |
| Final Single Point Energy | -1726.41873278 | |
| CPCM Dielectric | -0.03741726 | Eh |
| Nuclear Repulsion | 2904.24650634 | Eh |
| Dispersion correction | -0.025478902 | Eh |
Report data
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