GENERAL INFO
| Title: | tolpyralate_CONF740_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376054 |
| 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 | 1.463946 |
| S1 | O5 | 1.463402 |
| S1 | C25 | 1.774202 |
| S1 | C15 | 1.782605 |
| O2 | C16 | 1.353475 |
| O2 | C26 | 1.435008 |
| O3 | C21 | 1.337290 |
| O3 | C27 | 1.422086 |
| O6 | C18 | 1.219470 |
| O7 | C32 | 1.335560 |
| O7 | C27 | 1.416487 |
| O8 | C29 | 1.407330 |
| O8 | C31 | 1.408492 |
| O9 | C32 | 1.311957 |
| O9 | C33 | 1.432237 |
| O10 | C32 | 1.202665 |
| N11 | C21 | 1.338561 |
| N11 | N12 | 1.341882 |
| N11 | C23 | 1.453938 |
| N12 | C24 | 1.308527 |
| C13 | C14 | 1.396195 |
| C13 | C16 | 1.398764 |
| C13 | C22 | 1.501174 |
| C14 | C19 | 1.390347 |
| C14 | C18 | 1.494180 |
| C15 | C16 | 1.395380 |
| C15 | C20 | 1.386239 |
| C17 | C24 | 1.410560 |
| C17 | C21 | 1.394466 |
| C17 | C18 | 1.449225 |
| C19 | C20 | 1.381059 |
| C19 | H34 | 1.081731 |
| C20 | H35 | 1.080414 |
| C22 | H38 | 1.088390 |
| C22 | H37 | 1.087904 |
| C22 | H36 | 1.090549 |
| C23 | H40 | 1.086922 |
| C23 | C28 | 1.514450 |
| C23 | H39 | 1.089737 |
| C24 | H41 | 1.078942 |
| C25 | H44 | 1.085253 |
| C25 | H43 | 1.090195 |
| C25 | H42 | 1.087789 |
| C26 | H45 | 1.091492 |
| C26 | H46 | 1.092636 |
| C26 | C29 | 1.503005 |
| C27 | C30 | 1.500709 |
| C27 | H47 | 1.088461 |
| C28 | H50 | 1.088825 |
| C28 | H48 | 1.088674 |
| C28 | H49 | 1.089417 |
| C29 | H51 | 1.098239 |
| C29 | H52 | 1.098780 |
| C30 | H53 | 1.088619 |
| C30 | H54 | 1.089814 |
| C30 | H55 | 1.088858 |
| C31 | H58 | 1.095611 |
| C31 | H56 | 1.089378 |
| C31 | H57 | 1.095771 |
| C33 | H61 | 1.089174 |
| C33 | H60 | 1.085232 |
| C33 | H59 | 1.088991 |
Solvation input
| CPCM Dielectric | -0.06590007Eh |
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 | -2001.98256266 | Eh |
| Nuclear Repulsion | 4071.78242424 | Eh |
| Electronic Energy | -6073.76498690 | Eh |
| One Electron Energy | -10844.67711840 | Eh |
| Two Electron Energy | 4770.91213150 | Eh |
| Potential Energy | -3996.40799785 | Eh |
| Kinetic Energy | 1994.42543519 | Eh |
| Virial Ratio | 2.00378913 | |
| Dispersion correction | -0.041364227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.27085 | -0.28598 | -0.01513 |
| y | -22.63260 | 19.99914 | -2.63346 |
| z | 7.18421 | -5.56471 | 1.61950 |
| μ [Debye] | 7.85827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98256266 | Eh |
| Final Single Point Energy | -2002.02392688 | |
| CPCM Dielectric | -0.06590007 | Eh |
| Nuclear Repulsion | 4071.78242424 | Eh |
| Dispersion correction | -0.041364227 | Eh |
Report data
This HTML file
