GENERAL INFO
| Title: | tolpyralate_CONF971_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376078 |
| 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 | 1.462507 |
| S1 | O5 | 1.460571 |
| S1 | C15 | 1.781215 |
| S1 | C25 | 1.776260 |
| O2 | C16 | 1.353489 |
| O2 | C26 | 1.432930 |
| O3 | C21 | 1.333166 |
| O3 | C27 | 1.418871 |
| O6 | C18 | 1.217944 |
| O7 | C32 | 1.332647 |
| O7 | C27 | 1.418177 |
| O8 | C31 | 1.404951 |
| O8 | C29 | 1.404475 |
| O9 | C32 | 1.312241 |
| O9 | C33 | 1.430781 |
| O10 | C32 | 1.201672 |
| N11 | C23 | 1.452350 |
| N11 | N12 | 1.343804 |
| N11 | C21 | 1.334041 |
| N12 | C24 | 1.308760 |
| C13 | C16 | 1.398901 |
| C13 | C14 | 1.396743 |
| C13 | C22 | 1.500987 |
| C14 | C19 | 1.387621 |
| C14 | C18 | 1.502095 |
| C15 | C16 | 1.395937 |
| C15 | C20 | 1.385607 |
| C17 | C18 | 1.442816 |
| C17 | C21 | 1.393715 |
| C17 | C24 | 1.412629 |
| C19 | H34 | 1.082379 |
| C19 | C20 | 1.381980 |
| C20 | H35 | 1.080870 |
| C22 | H37 | 1.088575 |
| C22 | H38 | 1.087334 |
| C22 | H36 | 1.091706 |
| C23 | C28 | 1.516332 |
| C23 | H40 | 1.088399 |
| C23 | H39 | 1.088305 |
| C24 | H41 | 1.079901 |
| C25 | H44 | 1.088292 |
| C25 | H42 | 1.090846 |
| C25 | H43 | 1.086537 |
| C26 | H45 | 1.092124 |
| C26 | H46 | 1.093644 |
| C26 | C29 | 1.503132 |
| C27 | H47 | 1.090401 |
| C27 | C30 | 1.501179 |
| C28 | H48 | 1.090133 |
| C28 | H50 | 1.089867 |
| C28 | H49 | 1.090060 |
| C29 | H52 | 1.099625 |
| C29 | H51 | 1.099167 |
| C30 | H54 | 1.090269 |
| C30 | H53 | 1.088963 |
| C30 | H55 | 1.088945 |
| C31 | H56 | 1.096760 |
| C31 | H57 | 1.090169 |
| C31 | H58 | 1.096912 |
| C33 | H60 | 1.089660 |
| C33 | H59 | 1.089784 |
| C33 | H61 | 1.086120 |
Solvation input
| CPCM Dielectric | -0.05340487Eh |
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 | -2001.98790700 | Eh |
| Nuclear Repulsion | 3855.43077370 | Eh |
| Electronic Energy | -5857.41868070 | Eh |
| One Electron Energy | -10413.22936720 | Eh |
| Two Electron Energy | 4555.81068649 | Eh |
| Potential Energy | -3996.41590039 | Eh |
| Kinetic Energy | 1994.42799339 | Eh |
| Virial Ratio | 2.00379052 | |
| Dispersion correction | -0.035273432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.84699 | 6.31792 | -2.52907 |
| y | 0.32864 | 0.04272 | 0.37136 |
| z | -19.77683 | 17.35073 | -2.42609 |
| μ [Debye] | 8.95782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.987907 | Eh |
| Final Single Point Energy | -2002.02318044 | |
| CPCM Dielectric | -0.05340487 | Eh |
| Nuclear Repulsion | 3855.4307737 | Eh |
| Dispersion correction | -0.035273432 | Eh |
Report data
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