GENERAL INFO
| Title: | tolpyralate_CONF1072_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376117 |
| 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 | O5 | 1.460484 |
| S1 | C15 | 1.783179 |
| S1 | C25 | 1.775597 |
| S1 | O4 | 1.462388 |
| O2 | C16 | 1.351684 |
| O2 | C26 | 1.432214 |
| O3 | C27 | 1.417921 |
| O3 | C21 | 1.332840 |
| O6 | C18 | 1.218259 |
| O7 | C27 | 1.418827 |
| O7 | C32 | 1.331601 |
| O8 | C29 | 1.404651 |
| O8 | C31 | 1.404452 |
| O9 | C32 | 1.311972 |
| O9 | C33 | 1.430131 |
| O10 | C32 | 1.201984 |
| N11 | C21 | 1.334428 |
| N11 | C23 | 1.452600 |
| N11 | N12 | 1.343695 |
| N12 | C24 | 1.308828 |
| C13 | C16 | 1.399009 |
| C13 | C22 | 1.502030 |
| C13 | C14 | 1.396809 |
| C14 | C19 | 1.389035 |
| C14 | C18 | 1.500651 |
| C15 | C16 | 1.394792 |
| C15 | C20 | 1.386452 |
| C17 | C21 | 1.392526 |
| C17 | C24 | 1.412428 |
| C17 | C18 | 1.445103 |
| C19 | C20 | 1.381833 |
| C19 | H34 | 1.082282 |
| C20 | H35 | 1.081013 |
| C22 | H37 | 1.088041 |
| C22 | H38 | 1.091127 |
| C22 | H36 | 1.088942 |
| C23 | H40 | 1.088347 |
| C23 | H39 | 1.088450 |
| C23 | C28 | 1.516511 |
| C24 | H41 | 1.080002 |
| C25 | H42 | 1.086942 |
| C25 | H43 | 1.088286 |
| C25 | H44 | 1.090935 |
| C26 | C29 | 1.502701 |
| C26 | H46 | 1.093679 |
| C26 | H45 | 1.092265 |
| C27 | C30 | 1.501466 |
| C27 | H47 | 1.091225 |
| C28 | H50 | 1.089989 |
| C28 | H49 | 1.090140 |
| C28 | H48 | 1.089950 |
| C29 | H52 | 1.099485 |
| C29 | H51 | 1.099082 |
| C30 | H55 | 1.088968 |
| C30 | H54 | 1.090427 |
| C30 | H53 | 1.089059 |
| C31 | H56 | 1.096742 |
| C31 | H57 | 1.090058 |
| C31 | H58 | 1.096966 |
| C33 | H60 | 1.089668 |
| C33 | H61 | 1.086123 |
| C33 | H59 | 1.089703 |
Solvation input
| CPCM Dielectric | -0.05437029Eh |
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 | -2001.98827392 | Eh |
| Nuclear Repulsion | 3864.21710364 | Eh |
| Electronic Energy | -5866.20537755 | Eh |
| One Electron Energy | -10430.63770006 | Eh |
| Two Electron Energy | 4564.43232251 | Eh |
| Potential Energy | -3996.41577180 | Eh |
| Kinetic Energy | 1994.42749788 | Eh |
| Virial Ratio | 2.00379095 | |
| Dispersion correction | -0.035748052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.49229 | 7.82841 | -2.66388 |
| y | -4.50340 | 4.63445 | 0.13105 |
| z | -20.53089 | 17.84604 | -2.68485 |
| μ [Debye] | 9.61924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98827392 | Eh |
| Final Single Point Energy | -2002.02402197 | |
| CPCM Dielectric | -0.05437029 | Eh |
| Nuclear Repulsion | 3864.21710364 | Eh |
| Dispersion correction | -0.035748052 | Eh |
Report data
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