GENERAL INFO
| Title: | tolpyralate_CONF968_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376035 |
| 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 | 1.462299 |
| S1 | C15 | 1.781662 |
| S1 | O4 | 1.463807 |
| S1 | C25 | 1.772836 |
| O2 | C26 | 1.434539 |
| O2 | C16 | 1.353793 |
| O3 | C21 | 1.335378 |
| O3 | C27 | 1.420500 |
| O6 | C18 | 1.220321 |
| O7 | C32 | 1.333269 |
| O7 | C27 | 1.419102 |
| O8 | C31 | 1.408940 |
| O8 | C29 | 1.407720 |
| O9 | C32 | 1.312299 |
| O9 | C33 | 1.432609 |
| O10 | C32 | 1.203190 |
| N11 | C23 | 1.453945 |
| N11 | N12 | 1.345378 |
| N11 | C21 | 1.333514 |
| N12 | C24 | 1.309410 |
| C13 | C14 | 1.397549 |
| C13 | C22 | 1.501144 |
| C13 | C16 | 1.397264 |
| C14 | C19 | 1.388288 |
| C14 | C18 | 1.501006 |
| C15 | C20 | 1.385537 |
| C15 | C16 | 1.395620 |
| C17 | C18 | 1.442325 |
| C17 | C21 | 1.394181 |
| C17 | C24 | 1.411858 |
| C19 | H34 | 1.082234 |
| C19 | C20 | 1.383248 |
| C20 | H35 | 1.080515 |
| C22 | H38 | 1.091148 |
| C22 | H36 | 1.088270 |
| C22 | H37 | 1.086606 |
| C23 | C28 | 1.515905 |
| C23 | H39 | 1.087863 |
| C23 | H40 | 1.087762 |
| C24 | H41 | 1.079155 |
| C25 | H44 | 1.087987 |
| C25 | H42 | 1.090547 |
| C25 | H43 | 1.086543 |
| C26 | H45 | 1.091520 |
| C26 | H46 | 1.093628 |
| C26 | C29 | 1.501156 |
| C27 | H47 | 1.090424 |
| C27 | C30 | 1.500682 |
| C28 | H48 | 1.089971 |
| C28 | H50 | 1.089657 |
| C28 | H49 | 1.089583 |
| C29 | H52 | 1.098920 |
| C29 | H51 | 1.098144 |
| C30 | H53 | 1.090193 |
| C30 | H55 | 1.088563 |
| C30 | H54 | 1.088805 |
| C31 | H56 | 1.089545 |
| C31 | H58 | 1.096144 |
| C31 | H57 | 1.096170 |
| C33 | H60 | 1.089113 |
| C33 | H61 | 1.089013 |
| C33 | H59 | 1.085473 |
Solvation input
| CPCM Dielectric | -0.06510020Eh |
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 | -2001.98572317 | Eh |
| Nuclear Repulsion | 3855.30507365 | Eh |
| Electronic Energy | -5857.29079682 | Eh |
| One Electron Energy | -10413.20828075 | Eh |
| Two Electron Energy | 4555.91748393 | Eh |
| Potential Energy | -3996.39779931 | Eh |
| Kinetic Energy | 1994.41207614 | Eh |
| Virial Ratio | 2.00379743 | |
| Dispersion correction | -0.035191804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.19042 | 5.56835 | -2.62207 |
| y | 2.62891 | -2.13340 | 0.49550 |
| z | -18.55230 | 16.46111 | -2.09119 |
| μ [Debye] | 8.61735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98572317 | Eh |
| Final Single Point Energy | -2002.02091498 | |
| CPCM Dielectric | -0.0651002 | Eh |
| Nuclear Repulsion | 3855.30507365 | Eh |
| Dispersion correction | -0.035191804 | Eh |
Report data
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