GENERAL INFO
| Title: | cloransulam-methyl_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430502 |
| 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 | 1.722303 |
| S2 | C14 | 1.774523 |
| S2 | O5 | 1.445105 |
| S2 | N10 | 1.653203 |
| S2 | O6 | 1.445628 |
| F3 | C23 | 1.322706 |
| O4 | C26 | 1.450532 |
| O4 | C18 | 1.295029 |
| O7 | C25 | 1.317444 |
| O7 | C28 | 1.432415 |
| O8 | C25 | 1.210211 |
| N9 | C15 | 1.371612 |
| N9 | C18 | 1.363777 |
| N9 | N11 | 1.338425 |
| N10 | C16 | 1.412803 |
| N10 | H29 | 1.017468 |
| N11 | C14 | 1.305821 |
| N12 | C15 | 1.319028 |
| N12 | C14 | 1.331817 |
| N13 | C23 | 1.332123 |
| N13 | C18 | 1.293486 |
| C15 | C20 | 1.400855 |
| C16 | C19 | 1.393860 |
| C16 | C17 | 1.403415 |
| C17 | C21 | 1.391015 |
| C17 | C25 | 1.489127 |
| C19 | C22 | 1.385942 |
| C20 | C23 | 1.359351 |
| C20 | H30 | 1.079125 |
| C21 | C24 | 1.384329 |
| C21 | H31 | 1.080335 |
| C22 | H32 | 1.081243 |
| C22 | C24 | 1.382942 |
| C24 | H33 | 1.080943 |
| C26 | H34 | 1.087054 |
| C26 | H35 | 1.089046 |
| C26 | C27 | 1.507407 |
| C27 | H37 | 1.089445 |
| C27 | H36 | 1.088882 |
| C27 | H38 | 1.090069 |
| C28 | H41 | 1.089773 |
| C28 | H40 | 1.089560 |
| C28 | H39 | 1.085639 |
Solvation input
| CPCM Dielectric | -0.05601094Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70457394 | Eh |
| Nuclear Repulsion | 3251.56127025 | Eh |
| Electronic Energy | -5439.26584419 | Eh |
| One Electron Energy | -9472.66057139 | Eh |
| Two Electron Energy | 4033.39472719 | Eh |
| Potential Energy | -4368.74194319 | Eh |
| Kinetic Energy | 2181.03736925 | Eh |
| Virial Ratio | 2.00305690 | |
| Dispersion correction | -0.026387371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.67145 | 14.22117 | -2.45028 |
| y | -18.27362 | 13.86650 | -4.40712 |
| z | -16.65524 | 14.16834 | -2.48689 |
| μ [Debye] | 14.29097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70457394 | Eh |
| Final Single Point Energy | -2187.73096131 | |
| CPCM Dielectric | -0.05601094 | Eh |
| Nuclear Repulsion | 3251.56127025 | Eh |
| Dispersion correction | -0.026387371 | Eh |
Report data
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