GENERAL INFO
| Title: | tolpyralate_CONF813_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376094 |
| 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 | 1.462442 |
| S1 | O5 | 1.460781 |
| S1 | C15 | 1.782176 |
| S1 | C25 | 1.775699 |
| O2 | C16 | 1.353630 |
| O2 | C26 | 1.433633 |
| O3 | C21 | 1.332308 |
| O3 | C27 | 1.418048 |
| O6 | C18 | 1.218240 |
| O7 | C32 | 1.332980 |
| O7 | C27 | 1.417986 |
| O8 | C29 | 1.405901 |
| O8 | C31 | 1.408463 |
| O9 | C32 | 1.312779 |
| O9 | C33 | 1.429909 |
| O10 | C32 | 1.201474 |
| N11 | N12 | 1.343300 |
| N11 | C23 | 1.452775 |
| N11 | C21 | 1.334532 |
| N12 | C24 | 1.307984 |
| C13 | C16 | 1.399050 |
| C13 | C14 | 1.396861 |
| C13 | C22 | 1.501529 |
| C14 | C19 | 1.387930 |
| C14 | C18 | 1.501945 |
| C15 | C16 | 1.396029 |
| C15 | C20 | 1.385469 |
| C17 | C18 | 1.442501 |
| C17 | C21 | 1.395227 |
| C17 | C24 | 1.412553 |
| C19 | H34 | 1.082419 |
| C19 | C20 | 1.381531 |
| C20 | H35 | 1.080824 |
| C22 | H36 | 1.088604 |
| C22 | H37 | 1.088444 |
| C22 | H38 | 1.092006 |
| C23 | H40 | 1.087649 |
| C23 | H39 | 1.090359 |
| C23 | C28 | 1.515704 |
| C24 | H41 | 1.079826 |
| C25 | H44 | 1.088289 |
| C25 | H42 | 1.090818 |
| C25 | H43 | 1.086453 |
| C26 | H45 | 1.093117 |
| C26 | H46 | 1.093521 |
| C26 | C29 | 1.509319 |
| C27 | H47 | 1.089841 |
| C27 | C30 | 1.501571 |
| C28 | H50 | 1.089726 |
| C28 | H48 | 1.089429 |
| C28 | H49 | 1.089482 |
| C29 | H52 | 1.098643 |
| C29 | H51 | 1.093325 |
| C30 | H55 | 1.090296 |
| C30 | H54 | 1.088955 |
| C30 | H53 | 1.089030 |
| C31 | H57 | 1.090976 |
| C31 | H58 | 1.096369 |
| C31 | H56 | 1.093914 |
| C33 | H61 | 1.089884 |
| C33 | H60 | 1.089679 |
| C33 | H59 | 1.086149 |
Solvation input
| CPCM Dielectric | -0.05249934Eh |
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 | -2001.98520547 | Eh |
| Nuclear Repulsion | 3873.32195890 | Eh |
| Electronic Energy | -5875.30716437 | Eh |
| One Electron Energy | -10448.20247039 | Eh |
| Two Electron Energy | 4572.89530602 | Eh |
| Potential Energy | -3996.40757121 | Eh |
| Kinetic Energy | 1994.42236575 | Eh |
| Virial Ratio | 2.00379200 | |
| Dispersion correction | -0.036896163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.28284 | 5.63156 | -2.65128 |
| y | 0.91031 | -0.02955 | 0.88075 |
| z | -20.24082 | 18.74122 | -1.49960 |
| μ [Debye] | 8.05947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98520547 | Eh |
| Final Single Point Energy | -2002.02210163 | |
| CPCM Dielectric | -0.05249934 | Eh |
| Nuclear Repulsion | 3873.3219589 | Eh |
| Dispersion correction | -0.036896163 | Eh |
Report data
This HTML file
