GENERAL INFO
| Title: | tolpyralate_CONF1072_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376069 |
| 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 | 1.462423 |
| S1 | C15 | 1.781543 |
| S1 | C25 | 1.772893 |
| S1 | O4 | 1.464423 |
| O2 | C16 | 1.353084 |
| O2 | C26 | 1.434298 |
| O3 | C27 | 1.419153 |
| O3 | C21 | 1.334413 |
| O6 | C18 | 1.220726 |
| O7 | C27 | 1.419579 |
| O7 | C32 | 1.332467 |
| O8 | C29 | 1.408124 |
| O8 | C31 | 1.408530 |
| O9 | C32 | 1.312119 |
| O9 | C33 | 1.432061 |
| O10 | C32 | 1.203634 |
| N11 | N12 | 1.345577 |
| N11 | C23 | 1.453905 |
| N11 | C21 | 1.333898 |
| N12 | C24 | 1.309201 |
| C13 | C16 | 1.398505 |
| C13 | C22 | 1.501977 |
| C13 | C14 | 1.396800 |
| C14 | C19 | 1.388701 |
| C14 | C18 | 1.499057 |
| C15 | C16 | 1.395164 |
| C15 | C20 | 1.386406 |
| C17 | C21 | 1.392589 |
| C17 | C24 | 1.411621 |
| C17 | C18 | 1.443193 |
| C19 | C20 | 1.381730 |
| C19 | H34 | 1.081924 |
| C20 | H35 | 1.080538 |
| C22 | H37 | 1.087746 |
| C22 | H38 | 1.091000 |
| C22 | H36 | 1.088843 |
| C23 | H40 | 1.087716 |
| C23 | H39 | 1.088183 |
| C23 | C28 | 1.515948 |
| C24 | H41 | 1.079448 |
| C25 | H42 | 1.086621 |
| C25 | H43 | 1.087988 |
| C25 | H44 | 1.090443 |
| C26 | C29 | 1.502161 |
| C26 | H46 | 1.093106 |
| C26 | H45 | 1.091773 |
| C27 | C30 | 1.500881 |
| C27 | H47 | 1.090945 |
| C28 | H50 | 1.089555 |
| C28 | H49 | 1.089714 |
| C28 | H48 | 1.089511 |
| C29 | H52 | 1.098718 |
| C29 | H51 | 1.098116 |
| C30 | H55 | 1.088690 |
| C30 | H54 | 1.089917 |
| C30 | H53 | 1.088574 |
| C31 | H56 | 1.095878 |
| C31 | H57 | 1.089376 |
| C31 | H58 | 1.095940 |
| C33 | H60 | 1.089063 |
| C33 | H61 | 1.085450 |
| C33 | H59 | 1.089112 |
Solvation input
| CPCM Dielectric | -0.06652810Eh |
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 | -2001.98681754 | Eh |
| Nuclear Repulsion | 3864.47531203 | Eh |
| Electronic Energy | -5866.46212957 | Eh |
| One Electron Energy | -10431.30536877 | Eh |
| Two Electron Energy | 4564.84323920 | Eh |
| Potential Energy | -3996.39717699 | Eh |
| Kinetic Energy | 1994.41035945 | Eh |
| Virial Ratio | 2.00379885 | |
| Dispersion correction | -0.035735902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.68121 | 7.89800 | -2.78321 |
| y | -4.50106 | 4.57017 | 0.06911 |
| z | -20.58999 | 17.79577 | -2.79422 |
| μ [Debye] | 10.02600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98681754 | Eh |
| Final Single Point Energy | -2002.02255345 | |
| CPCM Dielectric | -0.0665281 | Eh |
| Nuclear Repulsion | 3864.47531203 | Eh |
| Dispersion correction | -0.035735902 | Eh |
Report data
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