GENERAL INFO
| Title: | tolpyralate_CONF130_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376177 |
| 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 | 1.785070 |
| S1 | O5 | 1.455205 |
| S1 | C25 | 1.786593 |
| S1 | O4 | 1.455349 |
| O2 | C26 | 1.434903 |
| O2 | C16 | 1.351747 |
| O3 | C27 | 1.413958 |
| O3 | C21 | 1.333449 |
| O6 | C18 | 1.214044 |
| O7 | C32 | 1.333694 |
| O7 | C27 | 1.418824 |
| O8 | C29 | 1.401123 |
| O8 | C31 | 1.400967 |
| O9 | C33 | 1.423198 |
| O9 | C32 | 1.320241 |
| O10 | C32 | 1.196699 |
| N11 | N12 | 1.340606 |
| N11 | C21 | 1.338948 |
| N11 | C23 | 1.449987 |
| N12 | C24 | 1.307542 |
| C13 | C16 | 1.398185 |
| C13 | C14 | 1.394006 |
| C13 | C22 | 1.498532 |
| C14 | C19 | 1.391612 |
| C14 | C18 | 1.499451 |
| C15 | C20 | 1.386919 |
| C15 | C16 | 1.393338 |
| C17 | C24 | 1.413641 |
| C17 | C21 | 1.391803 |
| C17 | C18 | 1.450625 |
| C19 | C20 | 1.380686 |
| C19 | H34 | 1.082618 |
| C20 | H35 | 1.080928 |
| C22 | H36 | 1.088079 |
| C22 | H37 | 1.089049 |
| C22 | H38 | 1.088320 |
| C23 | H40 | 1.087522 |
| C23 | H39 | 1.090626 |
| C23 | C28 | 1.517359 |
| C24 | H41 | 1.079018 |
| C25 | H44 | 1.085921 |
| C25 | H42 | 1.089608 |
| C25 | H43 | 1.087346 |
| C26 | C29 | 1.512358 |
| C26 | H46 | 1.094187 |
| C26 | H45 | 1.090111 |
| C27 | H47 | 1.089909 |
| C27 | C30 | 1.504077 |
| C28 | H48 | 1.088794 |
| C28 | H49 | 1.089521 |
| C28 | H50 | 1.088236 |
| C29 | H52 | 1.095452 |
| C29 | H51 | 1.099912 |
| C30 | H54 | 1.088555 |
| C30 | H53 | 1.088405 |
| C30 | H55 | 1.089610 |
| C31 | H56 | 1.097043 |
| C31 | H57 | 1.089008 |
| C31 | H58 | 1.097009 |
| C33 | H60 | 1.089815 |
| C33 | H61 | 1.085965 |
| C33 | H59 | 1.089859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.94984899 | Eh |
| Nuclear Repulsion | 3958.28659702 | Eh |
| Electronic Energy | -5960.23644601 | Eh |
| One Electron Energy | -10618.09963301 | Eh |
| Two Electron Energy | 4657.86318700 | Eh |
| Potential Energy | -3996.50044356 | Eh |
| Kinetic Energy | 1994.55059457 | Eh |
| Virial Ratio | 2.00370974 | |
| Dispersion correction | -0.039666110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.14676 | 9.60671 | -2.54005 |
| y | 6.90316 | -6.83202 | 0.07114 |
| z | -7.59021 | 6.49731 | -1.09290 |
| μ [Debye] | 7.03089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.94984899 | Eh |
| Final Single Point Energy | -2001.9895151 | |
| Nuclear Repulsion | 3958.28659702 | Eh |
| Dispersion correction | -0.039666110 | Eh |
Report data
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