GENERAL INFO
| Title: | metazosulfuron_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429972 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18ClN7O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.702324 |
| S2 | O5 | 1.446417 |
| S2 | N12 | 1.649955 |
| S2 | O6 | 1.444129 |
| S2 | C17 | 1.766448 |
| O3 | C19 | 1.438380 |
| O3 | C20 | 1.331290 |
| O4 | C21 | 1.419648 |
| O4 | N13 | 1.369903 |
| O7 | C25 | 1.213065 |
| O8 | C27 | 1.319062 |
| O8 | C30 | 1.426291 |
| O9 | C31 | 1.424843 |
| O9 | C28 | 1.320355 |
| N10 | C24 | 1.454170 |
| N10 | N11 | 1.320443 |
| N10 | C17 | 1.348320 |
| N11 | C22 | 1.312093 |
| N12 | H41 | 1.032459 |
| N12 | C25 | 1.370241 |
| N13 | C20 | 1.273879 |
| N14 | C26 | 1.380352 |
| N14 | C25 | 1.372058 |
| N14 | H42 | 1.012484 |
| N15 | C27 | 1.329291 |
| N15 | C26 | 1.320814 |
| N16 | C26 | 1.319349 |
| N16 | C28 | 1.326124 |
| C17 | C18 | 1.387448 |
| C18 | C22 | 1.399257 |
| C18 | C20 | 1.459207 |
| C19 | C23 | 1.514238 |
| C19 | H32 | 1.090363 |
| C19 | C21 | 1.512089 |
| C21 | H33 | 1.089857 |
| C21 | H34 | 1.095997 |
| C23 | H36 | 1.090674 |
| C23 | H35 | 1.089636 |
| C23 | H37 | 1.090615 |
| C24 | H40 | 1.084486 |
| C24 | H38 | 1.084589 |
| C24 | H39 | 1.086633 |
| C27 | C29 | 1.385759 |
| C28 | C29 | 1.390184 |
| C29 | H43 | 1.080753 |
| C30 | H46 | 1.087074 |
| C30 | H44 | 1.090009 |
| C30 | H45 | 1.091139 |
| C31 | H48 | 1.090631 |
| C31 | H47 | 1.087293 |
| C31 | H49 | 1.090443 |
Solvation input
| CPCM Dielectric | -0.03944822Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2350.80546776 | Eh |
| Nuclear Repulsion | 3859.92595045 | Eh |
| Electronic Energy | -6210.73141822 | Eh |
| One Electron Energy | -10908.16634270 | Eh |
| Two Electron Energy | 4697.43492449 | Eh |
| Potential Energy | -4694.17662864 | Eh |
| Kinetic Energy | 2343.37116088 | Eh |
| Virial Ratio | 2.00317248 | |
| Dispersion correction | -0.031098479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.96087 | -18.83581 | 2.12506 |
| y | 7.80802 | -5.87262 | 1.93540 |
| z | -1.20830 | 1.82950 | 0.62120 |
| μ [Debye] | 7.47459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80546776 | Eh |
| Final Single Point Energy | -2350.83656624 | |
| CPCM Dielectric | -0.03944822 | Eh |
| Nuclear Repulsion | 3859.92595045 | Eh |
| Dispersion correction | -0.031098479 | Eh |
Report data
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