GENERAL INFO
| Title: | tolpyralate_CONF996_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376031 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.463846 |
| S1 | O5 | 1.462410 |
| S1 | C15 | 1.782077 |
| S1 | C25 | 1.774399 |
| O2 | C16 | 1.353005 |
| O2 | C26 | 1.433279 |
| O3 | C21 | 1.334730 |
| O3 | C27 | 1.420024 |
| O6 | C18 | 1.220414 |
| O7 | C32 | 1.332812 |
| O7 | C27 | 1.419383 |
| O8 | C29 | 1.407766 |
| O8 | C31 | 1.408290 |
| O9 | C32 | 1.312438 |
| O9 | C33 | 1.432691 |
| O10 | C32 | 1.203525 |
| N11 | N12 | 1.345770 |
| N11 | C23 | 1.453897 |
| N11 | C21 | 1.333675 |
| N12 | C24 | 1.309041 |
| C13 | C22 | 1.501285 |
| C13 | C14 | 1.395477 |
| C13 | C16 | 1.398413 |
| C14 | C19 | 1.387532 |
| C14 | C18 | 1.500626 |
| C15 | C16 | 1.395395 |
| C15 | C20 | 1.386063 |
| C17 | C18 | 1.441774 |
| C17 | C21 | 1.393068 |
| C17 | C24 | 1.411732 |
| C19 | C20 | 1.382352 |
| C19 | H34 | 1.081984 |
| C20 | H35 | 1.080471 |
| C22 | H37 | 1.089267 |
| C22 | H38 | 1.087569 |
| C22 | H36 | 1.091682 |
| C23 | C28 | 1.515485 |
| C23 | H40 | 1.087558 |
| C23 | H39 | 1.088112 |
| C24 | H41 | 1.079520 |
| C25 | H44 | 1.087978 |
| C25 | H42 | 1.090313 |
| C25 | H43 | 1.086162 |
| C26 | H46 | 1.092654 |
| C26 | C29 | 1.502115 |
| C26 | H45 | 1.091492 |
| C27 | H47 | 1.090667 |
| C27 | C30 | 1.500744 |
| C28 | H49 | 1.089488 |
| C28 | H48 | 1.089297 |
| C28 | H50 | 1.089518 |
| C29 | H52 | 1.098539 |
| C29 | H51 | 1.098038 |
| C30 | H54 | 1.089976 |
| C30 | H53 | 1.088480 |
| C30 | H55 | 1.088860 |
| C31 | H56 | 1.089214 |
| C31 | H58 | 1.095586 |
| C31 | H57 | 1.095852 |
| C33 | H61 | 1.088971 |
| C33 | H60 | 1.089137 |
| C33 | H59 | 1.085406 |
Solvation input
| CPCM Dielectric | -0.06627695Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98639256 | Eh |
| Nuclear Repulsion | 3861.47001182 | Eh |
| Electronic Energy | -5863.45640438 | Eh |
| One Electron Energy | -10425.35185451 | Eh |
| Two Electron Energy | 4561.89545013 | Eh |
| Potential Energy | -3996.40466252 | Eh |
| Kinetic Energy | 1994.41826995 | Eh |
| Virial Ratio | 2.00379465 | |
| Dispersion correction | -0.035659806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.26672 | 6.57317 | -2.69356 |
| y | -1.55718 | 1.76500 | 0.20782 |
| z | -20.06849 | 17.44005 | -2.62844 |
| μ [Debye] | 9.58063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98639256 | Eh |
| Final Single Point Energy | -2002.02205237 | |
| CPCM Dielectric | -0.06627695 | Eh |
| Nuclear Repulsion | 3861.47001182 | Eh |
| Dispersion correction | -0.035659806 | Eh |
Report data
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