GENERAL INFO
| Title: | tolpyralate_CONF392_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376056 |
| 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 | 1.462927 |
| S1 | C15 | 1.779270 |
| S1 | O5 | 1.464137 |
| S1 | C25 | 1.773355 |
| O2 | C26 | 1.436546 |
| O2 | C16 | 1.354695 |
| O3 | C21 | 1.334564 |
| O3 | C27 | 1.429929 |
| O6 | C18 | 1.219891 |
| O7 | C27 | 1.411773 |
| O7 | C32 | 1.334913 |
| O8 | C31 | 1.408385 |
| O8 | C29 | 1.407406 |
| O9 | C33 | 1.432272 |
| O9 | C32 | 1.311601 |
| O10 | C32 | 1.202697 |
| N11 | C21 | 1.336887 |
| N11 | N12 | 1.342107 |
| N11 | C23 | 1.452679 |
| N12 | C24 | 1.309510 |
| C13 | C16 | 1.398396 |
| C13 | C14 | 1.396545 |
| C13 | C22 | 1.501467 |
| C14 | C19 | 1.390330 |
| C14 | C18 | 1.496094 |
| C15 | C16 | 1.393292 |
| C15 | C20 | 1.386555 |
| C17 | C24 | 1.410062 |
| C17 | C21 | 1.392270 |
| C17 | C18 | 1.450618 |
| C19 | C20 | 1.380153 |
| C19 | H34 | 1.081567 |
| C20 | H35 | 1.080430 |
| C22 | H37 | 1.087555 |
| C22 | H36 | 1.088694 |
| C22 | H38 | 1.090852 |
| C23 | C28 | 1.515436 |
| C23 | H39 | 1.089453 |
| C23 | H40 | 1.087411 |
| C24 | H41 | 1.078988 |
| C25 | H42 | 1.090397 |
| C25 | H43 | 1.088041 |
| C25 | H44 | 1.086126 |
| C26 | H46 | 1.091384 |
| C26 | H45 | 1.093197 |
| C26 | C29 | 1.502354 |
| C27 | H47 | 1.092437 |
| C27 | C30 | 1.500621 |
| C28 | H49 | 1.089739 |
| C28 | H50 | 1.089448 |
| C28 | H48 | 1.088848 |
| C29 | H52 | 1.098277 |
| C29 | H51 | 1.098828 |
| C30 | H54 | 1.088690 |
| C30 | H53 | 1.088848 |
| C30 | H55 | 1.090822 |
| C31 | H58 | 1.095952 |
| C31 | H57 | 1.089380 |
| C31 | H56 | 1.095972 |
| C33 | H60 | 1.085346 |
| C33 | H61 | 1.089225 |
| C33 | H59 | 1.088912 |
Solvation input
| CPCM Dielectric | -0.06784554Eh |
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 | -2001.98172178 | Eh |
| Nuclear Repulsion | 4106.75593184 | Eh |
| Electronic Energy | -6108.73765362 | Eh |
| One Electron Energy | -10915.24630945 | Eh |
| Two Electron Energy | 4806.50865583 | Eh |
| Potential Energy | -3996.41541149 | Eh |
| Kinetic Energy | 1994.43368971 | Eh |
| Virial Ratio | 2.00378455 | |
| Dispersion correction | -0.041823495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.48687 | -1.60406 | -0.11718 |
| y | -26.34052 | 23.97940 | -2.36112 |
| z | -6.98318 | 5.61810 | -1.36508 |
| μ [Debye] | 6.93872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98172178 | Eh |
| Final Single Point Energy | -2002.02354528 | |
| CPCM Dielectric | -0.06784554 | Eh |
| Nuclear Repulsion | 4106.75593184 | Eh |
| Dispersion correction | -0.041823495 | Eh |
Report data
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