GENERAL INFO
| Title: | tolpyralate_CONF738_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376100 |
| 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 | 1.460792 |
| S1 | C15 | 1.782638 |
| S1 | O4 | 1.462350 |
| S1 | C25 | 1.775527 |
| O2 | C16 | 1.352508 |
| O2 | C26 | 1.431393 |
| O3 | C27 | 1.417596 |
| O3 | C21 | 1.331591 |
| O6 | C18 | 1.219118 |
| O7 | C27 | 1.418861 |
| O7 | C32 | 1.331640 |
| O8 | C31 | 1.409254 |
| O8 | C29 | 1.403820 |
| O9 | C32 | 1.312413 |
| O9 | C33 | 1.430513 |
| O10 | C32 | 1.202051 |
| N11 | C21 | 1.333757 |
| N11 | N12 | 1.344348 |
| N11 | C23 | 1.451748 |
| N12 | C24 | 1.307554 |
| C13 | C16 | 1.398565 |
| C13 | C22 | 1.502277 |
| C13 | C14 | 1.397343 |
| C14 | C19 | 1.389553 |
| C14 | C18 | 1.499274 |
| C15 | C16 | 1.394351 |
| C15 | C20 | 1.385838 |
| C17 | C24 | 1.413492 |
| C17 | C21 | 1.393937 |
| C17 | C18 | 1.444000 |
| C19 | C20 | 1.380848 |
| C19 | H34 | 1.082155 |
| C20 | H35 | 1.080837 |
| C22 | H37 | 1.089383 |
| C22 | H38 | 1.090898 |
| C22 | H36 | 1.089108 |
| C23 | H40 | 1.088563 |
| C23 | H39 | 1.088549 |
| C23 | C28 | 1.516521 |
| C24 | H41 | 1.079893 |
| C25 | H43 | 1.086605 |
| C25 | H44 | 1.088233 |
| C25 | H42 | 1.090630 |
| C26 | H46 | 1.093509 |
| C26 | H45 | 1.092747 |
| C26 | C29 | 1.520444 |
| C27 | H47 | 1.090347 |
| C27 | C30 | 1.501628 |
| C28 | H49 | 1.090137 |
| C28 | H48 | 1.090209 |
| C28 | H50 | 1.089901 |
| C29 | H52 | 1.093193 |
| C29 | H51 | 1.098146 |
| C30 | H54 | 1.088976 |
| C30 | H53 | 1.088836 |
| C30 | H55 | 1.090393 |
| C31 | H56 | 1.096366 |
| C31 | H57 | 1.090228 |
| C31 | H58 | 1.095062 |
| C33 | H61 | 1.089544 |
| C33 | H60 | 1.086074 |
| C33 | H59 | 1.089496 |
Solvation input
| CPCM Dielectric | -0.05263883Eh |
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 | -2001.98486543 | Eh |
| Nuclear Repulsion | 3838.20729115 | Eh |
| Electronic Energy | -5840.19215658 | Eh |
| One Electron Energy | -10377.74558917 | Eh |
| Two Electron Energy | 4537.55343259 | Eh |
| Potential Energy | -3996.41425554 | Eh |
| Kinetic Energy | 1994.42939012 | Eh |
| Virial Ratio | 2.00378829 | |
| Dispersion correction | -0.035812934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.36364 | 4.60784 | -2.75580 |
| y | -9.34902 | 9.92139 | 0.57237 |
| z | -14.17231 | 12.37606 | -1.79625 |
| μ [Debye] | 8.48691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98486543 | Eh |
| Final Single Point Energy | -2002.02067836 | |
| CPCM Dielectric | -0.05263883 | Eh |
| Nuclear Repulsion | 3838.20729115 | Eh |
| Dispersion correction | -0.035812934 | Eh |
Report data
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