GENERAL INFO
| Title: | tolpyralate_CONF1057_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376120 |
| 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 | 1.459932 |
| S1 | C15 | 1.783397 |
| S1 | C25 | 1.776906 |
| S1 | O4 | 1.462281 |
| O2 | C16 | 1.352062 |
| O2 | C26 | 1.431339 |
| O3 | C27 | 1.417733 |
| O3 | C21 | 1.331871 |
| O6 | C18 | 1.218787 |
| O7 | C27 | 1.418895 |
| O7 | C32 | 1.331892 |
| O8 | C29 | 1.405122 |
| O8 | C31 | 1.404883 |
| O9 | C32 | 1.312520 |
| O9 | C33 | 1.430626 |
| O10 | C32 | 1.201693 |
| N11 | C21 | 1.334957 |
| N11 | N12 | 1.343922 |
| N11 | C23 | 1.453113 |
| N12 | C24 | 1.307957 |
| C13 | C16 | 1.399263 |
| C13 | C22 | 1.501834 |
| C13 | C14 | 1.396332 |
| C14 | C19 | 1.388743 |
| C14 | C18 | 1.500845 |
| C15 | C16 | 1.395145 |
| C15 | C20 | 1.386482 |
| C17 | C18 | 1.443992 |
| C17 | C24 | 1.412445 |
| C17 | C21 | 1.393960 |
| C19 | C20 | 1.381343 |
| C19 | H34 | 1.082239 |
| C20 | H35 | 1.080922 |
| C22 | H37 | 1.087989 |
| C22 | H38 | 1.091406 |
| C22 | H36 | 1.088953 |
| C23 | H40 | 1.087550 |
| C23 | H39 | 1.090448 |
| C23 | C28 | 1.515052 |
| C24 | H41 | 1.080019 |
| C25 | H44 | 1.086921 |
| C25 | H42 | 1.088192 |
| C25 | H43 | 1.090730 |
| C26 | C29 | 1.503069 |
| C26 | H46 | 1.093665 |
| C26 | H45 | 1.092472 |
| C27 | C30 | 1.501300 |
| C27 | H47 | 1.090212 |
| C28 | H49 | 1.089882 |
| C28 | H48 | 1.089475 |
| C28 | H50 | 1.089298 |
| C29 | H52 | 1.099496 |
| C29 | H51 | 1.099029 |
| C30 | H54 | 1.089070 |
| C30 | H53 | 1.090314 |
| C30 | H55 | 1.089002 |
| C31 | H57 | 1.096791 |
| C31 | H56 | 1.096991 |
| C31 | H58 | 1.090047 |
| C33 | H60 | 1.089625 |
| C33 | H61 | 1.089747 |
| C33 | H59 | 1.086077 |
Solvation input
| CPCM Dielectric | -0.05388544Eh |
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 | -2001.98865730 | Eh |
| Nuclear Repulsion | 3869.91372869 | Eh |
| Electronic Energy | -5871.90238599 | Eh |
| One Electron Energy | -10442.02697804 | Eh |
| Two Electron Energy | 4570.12459205 | Eh |
| Potential Energy | -3996.41117198 | Eh |
| Kinetic Energy | 1994.42251468 | Eh |
| Virial Ratio | 2.00379365 | |
| Dispersion correction | -0.036159556 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.26058 | 7.54845 | -2.71212 |
| y | -6.54571 | 6.50461 | -0.04109 |
| z | -24.85939 | 22.21506 | -2.64432 |
| μ [Debye] | 9.62860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.9886573 | Eh |
| Final Single Point Energy | -2002.02481686 | |
| CPCM Dielectric | -0.05388544 | Eh |
| Nuclear Repulsion | 3869.91372869 | Eh |
| Dispersion correction | -0.036159556 | Eh |
Report data
This HTML file
