GENERAL INFO
| Title: | tolpyralate_CONF151_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376059 |
| 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 | 1.780669 |
| S1 | O4 | 1.464282 |
| S1 | O5 | 1.464478 |
| S1 | C25 | 1.774610 |
| O2 | C16 | 1.351715 |
| O2 | C26 | 1.433187 |
| O3 | C21 | 1.335316 |
| O3 | C27 | 1.420799 |
| O6 | C18 | 1.221251 |
| O7 | C27 | 1.417949 |
| O7 | C32 | 1.332977 |
| O8 | C31 | 1.411194 |
| O8 | C29 | 1.408726 |
| O9 | C32 | 1.312362 |
| O9 | C33 | 1.431839 |
| O10 | C32 | 1.203293 |
| N11 | C21 | 1.334037 |
| N11 | N12 | 1.344840 |
| N11 | C23 | 1.454259 |
| N12 | C24 | 1.308974 |
| C13 | C22 | 1.500912 |
| C13 | C14 | 1.396931 |
| C13 | C16 | 1.397520 |
| C14 | C19 | 1.389041 |
| C14 | C18 | 1.498410 |
| C15 | C20 | 1.385556 |
| C15 | C16 | 1.395184 |
| C17 | C21 | 1.394765 |
| C17 | C24 | 1.411863 |
| C17 | C18 | 1.441393 |
| C19 | H34 | 1.082120 |
| C19 | C20 | 1.382104 |
| C20 | H35 | 1.080513 |
| C22 | H38 | 1.089845 |
| C22 | H36 | 1.091081 |
| C22 | H37 | 1.088611 |
| C23 | C28 | 1.515629 |
| C23 | H39 | 1.087370 |
| C23 | H40 | 1.087888 |
| C24 | H41 | 1.079087 |
| C25 | H44 | 1.088639 |
| C25 | H42 | 1.085555 |
| C25 | H43 | 1.090896 |
| C26 | H45 | 1.092494 |
| C26 | H46 | 1.092044 |
| C26 | C29 | 1.510946 |
| C27 | C30 | 1.500443 |
| C27 | H47 | 1.089683 |
| C28 | H50 | 1.089818 |
| C28 | H49 | 1.089606 |
| C28 | H48 | 1.089413 |
| C29 | H51 | 1.098106 |
| C29 | H52 | 1.092624 |
| C30 | H53 | 1.088596 |
| C30 | H55 | 1.089925 |
| C30 | H54 | 1.088598 |
| C31 | H56 | 1.089502 |
| C31 | H57 | 1.093474 |
| C31 | H58 | 1.095762 |
| C33 | H61 | 1.089313 |
| C33 | H60 | 1.085473 |
| C33 | H59 | 1.089265 |
Solvation input
| CPCM Dielectric | -0.06500616Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98476847 | Eh |
| Nuclear Repulsion | 3835.07778316 | Eh |
| Electronic Energy | -5837.06255163 | Eh |
| One Electron Energy | -10372.25394917 | Eh |
| Two Electron Energy | 4535.19139755 | Eh |
| Potential Energy | -3996.39720364 | Eh |
| Kinetic Energy | 1994.41243517 | Eh |
| Virial Ratio | 2.00379677 | |
| Dispersion correction | -0.036114397 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.82839 | 1.46757 | -3.36082 |
| y | 4.57934 | -4.52388 | 0.05546 |
| z | -13.81796 | 11.59390 | -2.22407 |
| μ [Debye] | 10.24463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98476847 | Eh |
| Final Single Point Energy | -2002.02088286 | |
| CPCM Dielectric | -0.06500616 | Eh |
| Nuclear Repulsion | 3835.07778316 | Eh |
| Dispersion correction | -0.036114397 | Eh |
Report data
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