GENERAL INFO
| Title: | tolpyralate_CONF947_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376039 |
| 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 | 1.780563 |
| S1 | C25 | 1.773653 |
| S1 | O4 | 1.464153 |
| S1 | O5 | 1.462551 |
| O2 | C26 | 1.435855 |
| O2 | C16 | 1.352731 |
| O3 | C27 | 1.417993 |
| O3 | C21 | 1.333832 |
| O6 | C18 | 1.221783 |
| O7 | C32 | 1.332560 |
| O7 | C27 | 1.419516 |
| O8 | C31 | 1.411745 |
| O8 | C29 | 1.408708 |
| O9 | C32 | 1.312522 |
| O9 | C33 | 1.432887 |
| O10 | C32 | 1.203896 |
| N11 | C21 | 1.333489 |
| N11 | C23 | 1.453373 |
| N11 | N12 | 1.346116 |
| N12 | C24 | 1.308127 |
| C13 | C14 | 1.398379 |
| C13 | C16 | 1.398584 |
| C13 | C22 | 1.501669 |
| C14 | C19 | 1.390553 |
| C14 | C18 | 1.498674 |
| C15 | C20 | 1.385866 |
| C15 | C16 | 1.393794 |
| C17 | C21 | 1.394315 |
| C17 | C24 | 1.412444 |
| C17 | C18 | 1.442714 |
| C19 | C20 | 1.380709 |
| C19 | H34 | 1.081719 |
| C20 | H35 | 1.080420 |
| C22 | H37 | 1.090802 |
| C22 | H36 | 1.089486 |
| C22 | H38 | 1.087988 |
| C23 | H40 | 1.087977 |
| C23 | H39 | 1.088356 |
| C23 | C28 | 1.516154 |
| C24 | H41 | 1.079361 |
| C25 | H43 | 1.086114 |
| C25 | H44 | 1.087809 |
| C25 | H42 | 1.090162 |
| C26 | H46 | 1.093045 |
| C26 | H45 | 1.093317 |
| C26 | C29 | 1.510323 |
| C27 | H47 | 1.089956 |
| C27 | C30 | 1.501511 |
| C28 | H49 | 1.089601 |
| C28 | H48 | 1.089713 |
| C28 | H50 | 1.089443 |
| C29 | H51 | 1.092567 |
| C29 | H52 | 1.097502 |
| C30 | H54 | 1.088410 |
| C30 | H53 | 1.088444 |
| C30 | H55 | 1.089885 |
| C31 | H56 | 1.089885 |
| C31 | H57 | 1.095904 |
| C31 | H58 | 1.093082 |
| C33 | H60 | 1.085446 |
| C33 | H61 | 1.089320 |
| C33 | H59 | 1.089571 |
Solvation input
| CPCM Dielectric | -0.06475607Eh |
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 | -2001.98389269 | Eh |
| Nuclear Repulsion | 3860.52954477 | Eh |
| Electronic Energy | -5862.51343746 | Eh |
| One Electron Energy | -10422.34033590 | Eh |
| Two Electron Energy | 4559.82689844 | Eh |
| Potential Energy | -3996.39680652 | Eh |
| Kinetic Energy | 1994.41291382 | Eh |
| Virial Ratio | 2.00379609 | |
| Dispersion correction | -0.036728927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.87099 | 5.86608 | -3.00492 |
| y | -3.40244 | 4.18792 | 0.78548 |
| z | -16.87807 | 14.66617 | -2.21189 |
| μ [Debye] | 9.69187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98389269 | Eh |
| Final Single Point Energy | -2002.02062162 | |
| CPCM Dielectric | -0.06475607 | Eh |
| Nuclear Repulsion | 3860.52954477 | Eh |
| Dispersion correction | -0.036728927 | Eh |
Report data
This HTML file
