GENERAL INFO
| Title: | cloransulam-methyl_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430547 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13ClFN5O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721733 |
| S2 | C14 | 1.775743 |
| S2 | O5 | 1.443542 |
| S2 | N10 | 1.651662 |
| S2 | O6 | 1.444310 |
| F3 | C23 | 1.323107 |
| O4 | C26 | 1.448723 |
| O4 | C18 | 1.294729 |
| O7 | C25 | 1.318776 |
| O7 | C28 | 1.430032 |
| O8 | C25 | 1.208272 |
| N9 | C15 | 1.374779 |
| N9 | C18 | 1.361768 |
| N9 | N11 | 1.339755 |
| N10 | C16 | 1.411252 |
| N10 | H29 | 1.016598 |
| N11 | C14 | 1.307295 |
| N12 | C15 | 1.319494 |
| N12 | C14 | 1.334307 |
| N13 | C23 | 1.331715 |
| N13 | C18 | 1.293225 |
| C15 | C20 | 1.402502 |
| C16 | C19 | 1.394577 |
| C16 | C17 | 1.403710 |
| C17 | C21 | 1.391238 |
| C17 | C25 | 1.489748 |
| C19 | C22 | 1.386053 |
| C20 | C23 | 1.360049 |
| C20 | H30 | 1.079407 |
| C21 | C24 | 1.384237 |
| C21 | H31 | 1.080619 |
| C22 | H32 | 1.081543 |
| C22 | C24 | 1.382936 |
| C24 | H33 | 1.081417 |
| C26 | H34 | 1.087610 |
| C26 | H35 | 1.090121 |
| C26 | C27 | 1.507839 |
| C27 | H37 | 1.090082 |
| C27 | H36 | 1.089320 |
| C27 | H38 | 1.090734 |
| C28 | H41 | 1.090497 |
| C28 | H40 | 1.089627 |
| C28 | H39 | 1.086339 |
Solvation input
| CPCM Dielectric | -0.04689724Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70270116 | Eh |
| Nuclear Repulsion | 3247.95029853 | Eh |
| Electronic Energy | -5435.65299969 | Eh |
| One Electron Energy | -9465.45965752 | Eh |
| Two Electron Energy | 4029.80665783 | Eh |
| Potential Energy | -4368.71589483 | Eh |
| Kinetic Energy | 2181.01319367 | Eh |
| Virial Ratio | 2.00306716 | |
| Dispersion correction | -0.026305864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.66141 | 14.41973 | -2.24167 |
| y | -18.54250 | 14.35212 | -4.19038 |
| z | -16.75154 | 14.39923 | -2.35231 |
| μ [Debye] | 13.47819 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70270116 | Eh |
| Final Single Point Energy | -2187.72900702 | |
| CPCM Dielectric | -0.04689724 | Eh |
| Nuclear Repulsion | 3247.95029853 | Eh |
| Dispersion correction | -0.026305864 | Eh |
Report data
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