GENERAL INFO
| Title: | ethametsulfuron_CONF499_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428420 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.778433 |
| S1 | N8 | 1.664656 |
| S1 | O3 | 1.448146 |
| S1 | O2 | 1.447675 |
| O4 | C26 | 1.429519 |
| O4 | C20 | 1.315637 |
| O5 | C20 | 1.204074 |
| O6 | C25 | 1.436892 |
| O6 | C24 | 1.313347 |
| O7 | C21 | 1.209211 |
| N8 | C21 | 1.372058 |
| N8 | H30 | 1.033161 |
| N9 | C21 | 1.377262 |
| N9 | C22 | 1.371206 |
| N9 | H46 | 1.012282 |
| N10 | C23 | 1.343905 |
| N10 | C22 | 1.319422 |
| N11 | C24 | 1.326799 |
| N11 | C22 | 1.323229 |
| N12 | C23 | 1.333647 |
| N12 | C24 | 1.317961 |
| N13 | C28 | 1.442263 |
| N13 | C23 | 1.327669 |
| N13 | H36 | 1.007034 |
| C14 | C15 | 1.395346 |
| C14 | C16 | 1.386317 |
| C15 | C20 | 1.493837 |
| C15 | C17 | 1.388610 |
| C16 | C18 | 1.386399 |
| C16 | H29 | 1.080710 |
| C17 | C19 | 1.386585 |
| C17 | H31 | 1.081945 |
| C18 | C19 | 1.384220 |
| C18 | H32 | 1.081183 |
| C19 | H33 | 1.081398 |
| C25 | C27 | 1.506813 |
| C25 | H35 | 1.091623 |
| C25 | H34 | 1.091333 |
| C26 | H38 | 1.089883 |
| C26 | H39 | 1.089457 |
| C26 | H37 | 1.085781 |
| C27 | H41 | 1.090415 |
| C27 | H40 | 1.090392 |
| C27 | H42 | 1.090153 |
| C28 | H43 | 1.090897 |
| C28 | H45 | 1.090279 |
| C28 | H44 | 1.086057 |
Solvation input
| CPCM Dielectric | -0.04886299Eh |
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 | -1760.73349743 | Eh |
| Nuclear Repulsion | 3038.97670862 | Eh |
| Electronic Energy | -4799.71020605 | Eh |
| One Electron Energy | -8455.59028651 | Eh |
| Two Electron Energy | 3655.88008046 | Eh |
| Potential Energy | -3515.11827225 | Eh |
| Kinetic Energy | 1754.38477482 | Eh |
| Virial Ratio | 2.00361877 | |
| Dispersion correction | -0.026775646 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.96308 | 13.21705 | -0.74603 |
| y | 14.32029 | -12.94975 | 1.37053 |
| z | 3.89967 | -2.47857 | 1.42110 |
| μ [Debye] | 5.36461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73349743 | Eh |
| Final Single Point Energy | -1760.76027308 | |
| CPCM Dielectric | -0.04886299 | Eh |
| Nuclear Repulsion | 3038.97670862 | Eh |
| Dispersion correction | -0.026775646 | Eh |
Report data
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