GENERAL INFO
| Title: | tolpyralate_CONF894_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376043 |
| 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 | 1.782134 |
| S1 | C25 | 1.774652 |
| S1 | O4 | 1.464293 |
| S1 | O5 | 1.462264 |
| O2 | C26 | 1.435161 |
| O2 | C16 | 1.353024 |
| O3 | C27 | 1.418121 |
| O3 | C21 | 1.333225 |
| O6 | C18 | 1.222316 |
| O7 | C32 | 1.332766 |
| O7 | C27 | 1.419511 |
| O8 | C31 | 1.411672 |
| O8 | C29 | 1.408655 |
| O9 | C32 | 1.312517 |
| O9 | C33 | 1.432841 |
| O10 | C32 | 1.203561 |
| N11 | N12 | 1.346619 |
| N11 | C21 | 1.334442 |
| N11 | C23 | 1.453548 |
| N12 | C24 | 1.307852 |
| C13 | C14 | 1.397931 |
| C13 | C22 | 1.501267 |
| C13 | C16 | 1.399588 |
| C14 | C19 | 1.391213 |
| C14 | C18 | 1.498902 |
| C15 | C20 | 1.386143 |
| C15 | C16 | 1.393576 |
| C17 | C21 | 1.395425 |
| C17 | C24 | 1.412034 |
| C17 | C18 | 1.442224 |
| C19 | C20 | 1.380161 |
| C19 | H34 | 1.081698 |
| C20 | H35 | 1.080451 |
| C22 | H38 | 1.091021 |
| C22 | H37 | 1.089495 |
| C22 | H36 | 1.088163 |
| C23 | H40 | 1.087540 |
| C23 | H39 | 1.089870 |
| C23 | C28 | 1.515634 |
| C24 | H41 | 1.079475 |
| C25 | H43 | 1.086347 |
| C25 | H44 | 1.087709 |
| C25 | H42 | 1.090455 |
| C26 | H46 | 1.093154 |
| C26 | H45 | 1.093465 |
| C26 | C29 | 1.510200 |
| C27 | H47 | 1.089328 |
| C27 | C30 | 1.501259 |
| C28 | H50 | 1.089658 |
| C28 | H48 | 1.089711 |
| C28 | H49 | 1.089639 |
| C29 | H51 | 1.092596 |
| C29 | H52 | 1.097367 |
| C30 | H54 | 1.088540 |
| C30 | H53 | 1.088722 |
| C30 | H55 | 1.090043 |
| C31 | H56 | 1.090163 |
| C31 | H57 | 1.095797 |
| C31 | H58 | 1.093375 |
| C33 | H59 | 1.089030 |
| C33 | H61 | 1.085434 |
| C33 | H60 | 1.089260 |
Solvation input
| CPCM Dielectric | -0.06492272Eh |
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 | -2001.98445677 | Eh |
| Nuclear Repulsion | 3865.05964127 | Eh |
| Electronic Energy | -5867.04409804 | Eh |
| One Electron Energy | -10431.39060388 | Eh |
| Two Electron Energy | 4564.34650585 | Eh |
| Potential Energy | -3996.37959564 | Eh |
| Kinetic Energy | 1994.39513887 | Eh |
| Virial Ratio | 2.00380532 | |
| Dispersion correction | -0.037230868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.09855 | 5.97497 | -3.12357 |
| y | -4.50378 | 5.13770 | 0.63391 |
| z | -21.44832 | 19.28894 | -2.15937 |
| μ [Debye] | 9.78557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98445677 | Eh |
| Final Single Point Energy | -2002.02168764 | |
| CPCM Dielectric | -0.06492272 | Eh |
| Nuclear Repulsion | 3865.05964127 | Eh |
| Dispersion correction | -0.037230868 | Eh |
Report data
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