GENERAL INFO
| Title: | cloransulam-methyl_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430558 |
| 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 | 1.721897 |
| S2 | C14 | 1.774000 |
| S2 | O6 | 1.443487 |
| S2 | O5 | 1.443678 |
| S2 | N10 | 1.652428 |
| F3 | C23 | 1.323220 |
| O4 | C26 | 1.448951 |
| O4 | C18 | 1.294312 |
| O7 | C25 | 1.318435 |
| O7 | C28 | 1.429357 |
| O8 | C25 | 1.209035 |
| N9 | C15 | 1.374752 |
| N9 | C18 | 1.362115 |
| N9 | N11 | 1.340188 |
| N10 | C16 | 1.412425 |
| N10 | H29 | 1.016876 |
| N11 | C14 | 1.304499 |
| N12 | C14 | 1.336859 |
| N12 | C15 | 1.319517 |
| N13 | C18 | 1.293092 |
| N13 | C23 | 1.331445 |
| C15 | C20 | 1.402315 |
| C16 | C17 | 1.405201 |
| C16 | C19 | 1.394018 |
| C17 | C25 | 1.490483 |
| C17 | C21 | 1.391163 |
| C19 | C22 | 1.386239 |
| C20 | H30 | 1.079305 |
| C20 | C23 | 1.359729 |
| C21 | H31 | 1.080409 |
| C21 | C24 | 1.384206 |
| C22 | H32 | 1.081468 |
| C22 | C24 | 1.382356 |
| C24 | H33 | 1.081311 |
| C26 | H35 | 1.090014 |
| C26 | H34 | 1.087542 |
| C26 | C27 | 1.507667 |
| C27 | H37 | 1.090569 |
| C27 | H38 | 1.089243 |
| C27 | H36 | 1.089981 |
| C28 | H40 | 1.090833 |
| C28 | H39 | 1.090155 |
| C28 | H41 | 1.086529 |
Solvation input
| CPCM Dielectric | -0.04541011Eh |
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 | -2187.70249539 | Eh |
| Nuclear Repulsion | 3227.60640587 | Eh |
| Electronic Energy | -5415.30890126 | Eh |
| One Electron Energy | -9424.96803211 | Eh |
| Two Electron Energy | 4009.65913085 | Eh |
| Potential Energy | -4368.72650138 | Eh |
| Kinetic Energy | 2181.02400599 | Eh |
| Virial Ratio | 2.00306209 | |
| Dispersion correction | -0.025822078 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.66168 | 18.43030 | -2.23138 |
| y | -17.23109 | 15.08348 | -2.14761 |
| z | -9.90390 | 6.36681 | -3.53710 |
| μ [Debye] | 11.94978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70249539 | Eh |
| Final Single Point Energy | -2187.72831747 | |
| CPCM Dielectric | -0.04541011 | Eh |
| Nuclear Repulsion | 3227.60640587 | Eh |
| Dispersion correction | -0.025822078 | Eh |
Report data
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