GENERAL INFO
| Title: | tolpyralate_CONF774_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376051 |
| 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 | 1.463450 |
| S1 | O5 | 1.462985 |
| S1 | C15 | 1.782581 |
| S1 | C25 | 1.773763 |
| O2 | C16 | 1.354189 |
| O2 | C26 | 1.432197 |
| O3 | C27 | 1.419793 |
| O3 | C21 | 1.335166 |
| O6 | C18 | 1.220295 |
| O7 | C27 | 1.419093 |
| O7 | C32 | 1.333193 |
| O8 | C31 | 1.413131 |
| O8 | C29 | 1.408245 |
| O9 | C32 | 1.312072 |
| O9 | C33 | 1.432800 |
| O10 | C32 | 1.203507 |
| N11 | C21 | 1.333950 |
| N11 | C23 | 1.454214 |
| N11 | N12 | 1.345340 |
| N12 | C24 | 1.309411 |
| C13 | C16 | 1.396797 |
| C13 | C22 | 1.501211 |
| C13 | C14 | 1.396348 |
| C14 | C19 | 1.388273 |
| C14 | C18 | 1.499982 |
| C15 | C20 | 1.386023 |
| C15 | C16 | 1.395309 |
| C17 | C21 | 1.393082 |
| C17 | C24 | 1.411708 |
| C17 | C18 | 1.442434 |
| C19 | C20 | 1.382628 |
| C19 | H34 | 1.081909 |
| C20 | H35 | 1.080508 |
| C22 | H38 | 1.088418 |
| C22 | H36 | 1.091701 |
| C22 | H37 | 1.089472 |
| C23 | H40 | 1.088150 |
| C23 | H39 | 1.088307 |
| C23 | C28 | 1.516733 |
| C24 | H41 | 1.079381 |
| C25 | H44 | 1.087876 |
| C25 | H43 | 1.086084 |
| C25 | H42 | 1.090520 |
| C26 | H46 | 1.093965 |
| C26 | H45 | 1.092274 |
| C26 | C29 | 1.520327 |
| C27 | C30 | 1.500630 |
| C27 | H47 | 1.091189 |
| C28 | H50 | 1.089780 |
| C28 | H49 | 1.089988 |
| C28 | H48 | 1.089580 |
| C29 | H52 | 1.092672 |
| C29 | H51 | 1.097476 |
| C30 | H53 | 1.088512 |
| C30 | H55 | 1.089760 |
| C30 | H54 | 1.088398 |
| C31 | H56 | 1.095831 |
| C31 | H57 | 1.089552 |
| C31 | H58 | 1.094554 |
| C33 | H59 | 1.089589 |
| C33 | H60 | 1.085958 |
| C33 | H61 | 1.089366 |
Solvation input
| CPCM Dielectric | -0.06451545Eh |
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 | -2001.98295355 | Eh |
| Nuclear Repulsion | 3855.39312432 | Eh |
| Electronic Energy | -5857.37607787 | Eh |
| One Electron Energy | -10412.21651198 | Eh |
| Two Electron Energy | 4554.84043410 | Eh |
| Potential Energy | -3996.37564232 | Eh |
| Kinetic Energy | 1994.39268876 | Eh |
| Virial Ratio | 2.00380580 | |
| Dispersion correction | -0.036540440 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.96890 | 5.01168 | -2.95722 |
| y | -6.73902 | 7.43969 | 0.70067 |
| z | -14.69543 | 13.01618 | -1.67925 |
| μ [Debye] | 8.82556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98295355 | Eh |
| Final Single Point Energy | -2002.01949399 | |
| CPCM Dielectric | -0.06451545 | Eh |
| Nuclear Repulsion | 3855.39312432 | Eh |
| Dispersion correction | -0.036540440 | Eh |
Report data
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