GENERAL INFO
| Title: | tolpyralate_CONF969_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376034 |
| 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 | 1.779130 |
| S1 | O5 | 1.464680 |
| S1 | C25 | 1.773084 |
| S1 | O4 | 1.462695 |
| O2 | C16 | 1.353377 |
| O2 | C26 | 1.434242 |
| O3 | C21 | 1.334458 |
| O3 | C27 | 1.421160 |
| O6 | C18 | 1.221256 |
| O7 | C32 | 1.332910 |
| O7 | C27 | 1.418895 |
| O8 | C31 | 1.408778 |
| O8 | C29 | 1.407829 |
| O9 | C32 | 1.312314 |
| O9 | C33 | 1.432257 |
| O10 | C32 | 1.203399 |
| N11 | C23 | 1.453748 |
| N11 | N12 | 1.346281 |
| N11 | C21 | 1.333075 |
| N12 | C24 | 1.308757 |
| C13 | C22 | 1.500874 |
| C13 | C16 | 1.398028 |
| C13 | C14 | 1.396260 |
| C14 | C19 | 1.388130 |
| C14 | C18 | 1.498690 |
| C15 | C20 | 1.385857 |
| C15 | C16 | 1.395485 |
| C17 | C18 | 1.440972 |
| C17 | C21 | 1.394943 |
| C17 | C24 | 1.412355 |
| C19 | C20 | 1.381851 |
| C19 | H34 | 1.082111 |
| C20 | H35 | 1.080388 |
| C22 | H36 | 1.089008 |
| C22 | H38 | 1.086995 |
| C22 | H37 | 1.090456 |
| C23 | C28 | 1.515579 |
| C23 | H40 | 1.087641 |
| C23 | H39 | 1.087709 |
| C24 | H41 | 1.079124 |
| C25 | H43 | 1.086248 |
| C25 | H44 | 1.090543 |
| C25 | H42 | 1.088072 |
| C26 | H45 | 1.092938 |
| C26 | H46 | 1.091413 |
| C26 | C29 | 1.502315 |
| C27 | H47 | 1.089665 |
| C27 | C30 | 1.500906 |
| C28 | H48 | 1.089881 |
| C28 | H50 | 1.089482 |
| C28 | H49 | 1.089656 |
| C29 | H52 | 1.097954 |
| C29 | H51 | 1.098676 |
| C30 | H55 | 1.090477 |
| C30 | H54 | 1.088512 |
| C30 | H53 | 1.089185 |
| C31 | H58 | 1.095840 |
| C31 | H56 | 1.096120 |
| C31 | H57 | 1.089551 |
| C33 | H60 | 1.088895 |
| C33 | H59 | 1.089099 |
| C33 | H61 | 1.085066 |
Solvation input
| CPCM Dielectric | -0.06547116Eh |
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 | -2001.98716171 | Eh |
| Nuclear Repulsion | 3832.46578022 | Eh |
| Electronic Energy | -5834.45294193 | Eh |
| One Electron Energy | -10367.50992234 | Eh |
| Two Electron Energy | 4533.05698041 | Eh |
| Potential Energy | -3996.40578823 | Eh |
| Kinetic Energy | 1994.41862652 | Eh |
| Virial Ratio | 2.00379486 | |
| Dispersion correction | -0.034771589 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.43618 | 5.44882 | -2.98736 |
| y | 1.08445 | -2.00472 | -0.92026 |
| z | -19.14094 | 16.55111 | -2.58983 |
| μ [Debye] | 10.31807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98716171 | Eh |
| Final Single Point Energy | -2002.0219333 | |
| CPCM Dielectric | -0.06547116 | Eh |
| Nuclear Repulsion | 3832.46578022 | Eh |
| Dispersion correction | -0.034771589 | Eh |
Report data
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