GENERAL INFO
| Title: | tolpyralate_CONF774_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376098 |
| 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 | 1.783375 |
| S1 | O4 | 1.461453 |
| S1 | O5 | 1.461003 |
| S1 | C25 | 1.775433 |
| O2 | C16 | 1.352423 |
| O2 | C26 | 1.431140 |
| O3 | C27 | 1.418599 |
| O3 | C21 | 1.333364 |
| O6 | C18 | 1.217867 |
| O7 | C27 | 1.418389 |
| O7 | C32 | 1.332378 |
| O8 | C31 | 1.409992 |
| O8 | C29 | 1.404218 |
| O9 | C32 | 1.311965 |
| O9 | C33 | 1.430300 |
| O10 | C32 | 1.201903 |
| N11 | C21 | 1.334832 |
| N11 | C23 | 1.452772 |
| N11 | N12 | 1.343879 |
| N12 | C24 | 1.308713 |
| C13 | C16 | 1.396929 |
| C13 | C22 | 1.500916 |
| C13 | C14 | 1.396205 |
| C14 | C19 | 1.388471 |
| C14 | C18 | 1.500941 |
| C15 | C20 | 1.385945 |
| C15 | C16 | 1.395056 |
| C17 | C21 | 1.392889 |
| C17 | C24 | 1.412650 |
| C17 | C18 | 1.444281 |
| C19 | C20 | 1.382696 |
| C19 | H34 | 1.082266 |
| C20 | H35 | 1.081069 |
| C22 | H38 | 1.088571 |
| C22 | H36 | 1.091210 |
| C22 | H37 | 1.088600 |
| C23 | H40 | 1.088821 |
| C23 | H39 | 1.088995 |
| C23 | C28 | 1.517018 |
| C24 | H41 | 1.079926 |
| C25 | H44 | 1.088321 |
| C25 | H42 | 1.090818 |
| C25 | H43 | 1.086359 |
| C26 | H46 | 1.094113 |
| C26 | H45 | 1.092238 |
| C26 | C29 | 1.520514 |
| C27 | C30 | 1.500761 |
| C27 | H47 | 1.090948 |
| C28 | H50 | 1.090324 |
| C28 | H49 | 1.090282 |
| C28 | H48 | 1.089865 |
| C29 | H52 | 1.093220 |
| C29 | H51 | 1.097982 |
| C30 | H53 | 1.088862 |
| C30 | H55 | 1.090042 |
| C30 | H54 | 1.088872 |
| C31 | H56 | 1.096538 |
| C31 | H57 | 1.090113 |
| C31 | H58 | 1.095387 |
| C33 | H59 | 1.090224 |
| C33 | H60 | 1.086743 |
| C33 | H61 | 1.089937 |
Solvation input
| CPCM Dielectric | -0.05273569Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98438640 | Eh |
| Nuclear Repulsion | 3856.12478883 | Eh |
| Electronic Energy | -5858.10917523 | Eh |
| One Electron Energy | -10413.61414310 | Eh |
| Two Electron Energy | 4555.50496787 | Eh |
| Potential Energy | -3996.40929051 | Eh |
| Kinetic Energy | 1994.42490411 | Eh |
| Virial Ratio | 2.00379031 | |
| Dispersion correction | -0.036469613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.53171 | 4.74985 | -2.78185 |
| y | -6.70012 | 7.38290 | 0.68278 |
| z | -14.55534 | 12.98483 | -1.57051 |
| μ [Debye] | 8.30333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9843864 | Eh |
| Final Single Point Energy | -2002.02085602 | |
| CPCM Dielectric | -0.05273569 | Eh |
| Nuclear Repulsion | 3856.12478883 | Eh |
| Dispersion correction | -0.036469613 | Eh |
Report data
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