GENERAL INFO
| Title: | tolpyralate_CONF1060_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376119 |
| 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 | 1.782734 |
| S1 | O4 | 1.461711 |
| S1 | O5 | 1.460528 |
| S1 | C25 | 1.775004 |
| O2 | C26 | 1.432230 |
| O2 | C16 | 1.350582 |
| O3 | C21 | 1.333015 |
| O3 | C27 | 1.418952 |
| O6 | C18 | 1.217666 |
| O7 | C27 | 1.419054 |
| O7 | C32 | 1.331853 |
| O8 | C29 | 1.406916 |
| O8 | C31 | 1.407223 |
| O9 | C33 | 1.430459 |
| O9 | C32 | 1.312156 |
| O10 | C32 | 1.201990 |
| N11 | C21 | 1.334720 |
| N11 | C23 | 1.452753 |
| N11 | N12 | 1.344063 |
| N12 | C24 | 1.308661 |
| C13 | C16 | 1.398222 |
| C13 | C22 | 1.501148 |
| C13 | C14 | 1.395717 |
| C14 | C19 | 1.388255 |
| C14 | C18 | 1.501103 |
| C15 | C20 | 1.386289 |
| C15 | C16 | 1.394861 |
| C17 | C21 | 1.392444 |
| C17 | C18 | 1.444571 |
| C17 | C24 | 1.412264 |
| C19 | C20 | 1.382738 |
| C19 | H34 | 1.082408 |
| C20 | H35 | 1.081003 |
| C22 | H37 | 1.088562 |
| C22 | H38 | 1.091442 |
| C22 | H36 | 1.089094 |
| C23 | C28 | 1.516290 |
| C23 | H40 | 1.088474 |
| C23 | H39 | 1.088303 |
| C24 | H41 | 1.079977 |
| C25 | H44 | 1.088429 |
| C25 | H42 | 1.090758 |
| C25 | H43 | 1.086603 |
| C26 | H46 | 1.093573 |
| C26 | H45 | 1.092311 |
| C26 | C29 | 1.508684 |
| C27 | C30 | 1.500918 |
| C27 | H47 | 1.091080 |
| C28 | H48 | 1.089946 |
| C28 | H50 | 1.090097 |
| C28 | H49 | 1.089951 |
| C29 | H52 | 1.093435 |
| C29 | H51 | 1.097860 |
| C30 | H53 | 1.090180 |
| C30 | H54 | 1.088964 |
| C30 | H55 | 1.089040 |
| C31 | H57 | 1.095438 |
| C31 | H58 | 1.096730 |
| C31 | H56 | 1.090144 |
| C33 | H60 | 1.089668 |
| C33 | H59 | 1.089920 |
| C33 | H61 | 1.086060 |
Solvation input
| CPCM Dielectric | -0.05546175Eh |
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 | -2001.98641318 | Eh |
| Nuclear Repulsion | 3894.16271393 | Eh |
| Electronic Energy | -5896.14912711 | Eh |
| One Electron Energy | -10489.80192826 | Eh |
| Two Electron Energy | 4593.65280115 | Eh |
| Potential Energy | -3996.42760229 | Eh |
| Kinetic Energy | 1994.44118911 | Eh |
| Virial Ratio | 2.00378313 | |
| Dispersion correction | -0.036971499 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.09452 | 10.74975 | -3.34477 |
| y | -4.45924 | 4.29617 | -0.16307 |
| z | -18.60715 | 16.36746 | -2.23969 |
| μ [Debye] | 10.24009 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98641318 | Eh |
| Final Single Point Energy | -2002.02338468 | |
| CPCM Dielectric | -0.05546175 | Eh |
| Nuclear Repulsion | 3894.16271393 | Eh |
| Dispersion correction | -0.036971499 | Eh |
Report data
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