GENERAL INFO
| Title: | tolpyralate_CONF791_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376050 |
| 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 | C15 | 1.780871 |
| S1 | O4 | 1.463866 |
| S1 | O5 | 1.462817 |
| S1 | C25 | 1.773545 |
| O2 | C16 | 1.352490 |
| O2 | C26 | 1.434323 |
| O3 | C21 | 1.334987 |
| O3 | C27 | 1.419898 |
| O6 | C18 | 1.220621 |
| O7 | C32 | 1.333574 |
| O7 | C27 | 1.419657 |
| O8 | C29 | 1.409095 |
| O8 | C31 | 1.411593 |
| O9 | C32 | 1.312526 |
| O9 | C33 | 1.432866 |
| O10 | C32 | 1.202937 |
| N11 | N12 | 1.345150 |
| N11 | C23 | 1.454062 |
| N11 | C21 | 1.334114 |
| N12 | C24 | 1.308761 |
| C13 | C14 | 1.396748 |
| C13 | C22 | 1.500136 |
| C13 | C16 | 1.397459 |
| C14 | C19 | 1.388783 |
| C14 | C18 | 1.501593 |
| C15 | C20 | 1.386046 |
| C15 | C16 | 1.395205 |
| C17 | C18 | 1.440955 |
| C17 | C21 | 1.394890 |
| C17 | C24 | 1.411230 |
| C19 | H34 | 1.082211 |
| C19 | C20 | 1.382714 |
| C20 | H35 | 1.080630 |
| C22 | H38 | 1.087545 |
| C22 | H36 | 1.088517 |
| C22 | H37 | 1.091018 |
| C23 | H40 | 1.086775 |
| C23 | H39 | 1.089758 |
| C23 | C28 | 1.514815 |
| C24 | H41 | 1.079249 |
| C25 | H42 | 1.086650 |
| C25 | H43 | 1.087925 |
| C25 | H44 | 1.090404 |
| C26 | H45 | 1.092765 |
| C26 | H46 | 1.093014 |
| C26 | C29 | 1.509797 |
| C27 | H47 | 1.090012 |
| C27 | C30 | 1.501082 |
| C28 | H50 | 1.089291 |
| C28 | H48 | 1.088787 |
| C28 | H49 | 1.089231 |
| C29 | H52 | 1.097884 |
| C29 | H51 | 1.092292 |
| C30 | H55 | 1.089915 |
| C30 | H54 | 1.088515 |
| C30 | H53 | 1.088591 |
| C31 | H58 | 1.093500 |
| C31 | H57 | 1.095909 |
| C31 | H56 | 1.090310 |
| C33 | H59 | 1.089246 |
| C33 | H61 | 1.089277 |
| C33 | H60 | 1.085336 |
Solvation input
| CPCM Dielectric | -0.06492511Eh |
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 | -2001.98295524 | Eh |
| Nuclear Repulsion | 3885.41461067 | Eh |
| Electronic Energy | -5887.39756592 | Eh |
| One Electron Energy | -10472.37927406 | Eh |
| Two Electron Energy | 4584.98170814 | Eh |
| Potential Energy | -3996.39263204 | Eh |
| Kinetic Energy | 1994.40967680 | Eh |
| Virial Ratio | 2.00379725 | |
| Dispersion correction | -0.037507172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.43797 | 5.46304 | -2.97493 |
| y | 1.74319 | -0.76548 | 0.97771 |
| z | -19.42077 | 18.15908 | -1.26169 |
| μ [Debye] | 8.58133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98295524 | Eh |
| Final Single Point Energy | -2002.02046241 | |
| CPCM Dielectric | -0.06492511 | Eh |
| Nuclear Repulsion | 3885.41461067 | Eh |
| Dispersion correction | -0.037507172 | Eh |
Report data
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