GENERAL INFO
| Title: | tolpyralate_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376108 |
| 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 | 1.782539 |
| S1 | O5 | 1.461723 |
| S1 | C25 | 1.776602 |
| S1 | O4 | 1.460987 |
| O2 | C16 | 1.351138 |
| O2 | C26 | 1.430164 |
| O3 | C21 | 1.333316 |
| O3 | C27 | 1.420013 |
| O6 | C18 | 1.218909 |
| O7 | C27 | 1.417746 |
| O7 | C32 | 1.332855 |
| O8 | C31 | 1.408074 |
| O8 | C29 | 1.404981 |
| O9 | C32 | 1.312080 |
| O9 | C33 | 1.430494 |
| O10 | C32 | 1.201678 |
| N11 | C21 | 1.334750 |
| N11 | N12 | 1.343133 |
| N11 | C23 | 1.452844 |
| N12 | C24 | 1.308764 |
| C13 | C22 | 1.500962 |
| C13 | C16 | 1.397617 |
| C13 | C14 | 1.396663 |
| C14 | C19 | 1.388993 |
| C14 | C18 | 1.498828 |
| C15 | C20 | 1.385455 |
| C15 | C16 | 1.394775 |
| C17 | C21 | 1.394100 |
| C17 | C24 | 1.412566 |
| C17 | C18 | 1.443450 |
| C19 | C20 | 1.382268 |
| C19 | H34 | 1.082428 |
| C20 | H35 | 1.080894 |
| C22 | H37 | 1.089757 |
| C22 | H38 | 1.091175 |
| C22 | H36 | 1.088836 |
| C23 | C28 | 1.515898 |
| C23 | H40 | 1.088493 |
| C23 | H39 | 1.087861 |
| C24 | H41 | 1.079667 |
| C25 | H42 | 1.085878 |
| C25 | H43 | 1.090948 |
| C25 | H44 | 1.088611 |
| C26 | H45 | 1.093561 |
| C26 | H46 | 1.092835 |
| C26 | C29 | 1.510492 |
| C27 | C30 | 1.501081 |
| C27 | H47 | 1.090096 |
| C28 | H49 | 1.090219 |
| C28 | H48 | 1.089978 |
| C28 | H50 | 1.090071 |
| C29 | H51 | 1.098746 |
| C29 | H52 | 1.093195 |
| C30 | H55 | 1.089251 |
| C30 | H54 | 1.090381 |
| C30 | H53 | 1.089028 |
| C31 | H57 | 1.090487 |
| C31 | H56 | 1.097036 |
| C31 | H58 | 1.094254 |
| C33 | H59 | 1.089858 |
| C33 | H61 | 1.086103 |
| C33 | H60 | 1.089825 |
Solvation input
| CPCM Dielectric | -0.05257935Eh |
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 | -2001.98685576 | Eh |
| Nuclear Repulsion | 3837.25615337 | Eh |
| Electronic Energy | -5839.24300913 | Eh |
| One Electron Energy | -10376.50557380 | Eh |
| Two Electron Energy | 4537.26256467 | Eh |
| Potential Energy | -3996.42815129 | Eh |
| Kinetic Energy | 1994.44129553 | Eh |
| Virial Ratio | 2.00378330 | |
| Dispersion correction | -0.036164924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.67800 | 1.42100 | -3.25700 |
| y | 4.38889 | -4.25509 | 0.13380 |
| z | -13.79642 | 11.64227 | -2.15415 |
| μ [Debye] | 9.93136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98685576 | Eh |
| Final Single Point Energy | -2002.02302068 | |
| CPCM Dielectric | -0.05257935 | Eh |
| Nuclear Repulsion | 3837.25615337 | Eh |
| Dispersion correction | -0.036164924 | Eh |
Report data
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