GENERAL INFO
| Title: | thiencarbazone-methyl_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429140 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H14N4O7S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O3 | 1.444464 |
| S1 | C14 | 1.754014 |
| S1 | O4 | 1.447467 |
| S1 | N10 | 1.673114 |
| S2 | C17 | 1.704290 |
| S2 | C15 | 1.716464 |
| O5 | C21 | 1.304614 |
| O5 | C24 | 1.431491 |
| O6 | C25 | 1.429585 |
| O6 | C22 | 1.319513 |
| O7 | C18 | 1.203446 |
| O8 | C20 | 1.215250 |
| O9 | C22 | 1.204327 |
| N10 | H26 | 1.020803 |
| N10 | C18 | 1.365034 |
| N11 | C20 | 1.382939 |
| N11 | C18 | 1.389354 |
| N11 | N13 | 1.375064 |
| N12 | C20 | 1.364789 |
| N12 | C23 | 1.445752 |
| N12 | C21 | 1.365207 |
| N13 | C21 | 1.282949 |
| C14 | C15 | 1.370277 |
| C14 | C16 | 1.434810 |
| C15 | C19 | 1.489770 |
| C16 | C17 | 1.358443 |
| C16 | C22 | 1.480658 |
| C17 | H27 | 1.079442 |
| C19 | H28 | 1.088821 |
| C19 | H29 | 1.086617 |
| C19 | H30 | 1.089336 |
| C23 | H32 | 1.086010 |
| C23 | H33 | 1.087632 |
| C23 | H31 | 1.087650 |
| C24 | H36 | 1.085588 |
| C24 | H34 | 1.089866 |
| C24 | H35 | 1.089893 |
| C25 | H38 | 1.086340 |
| C25 | H39 | 1.090116 |
| C25 | H37 | 1.089686 |
Solvation input
| CPCM Dielectric | -0.04545421Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2007.85423450 | Eh |
| Nuclear Repulsion | 2752.68681328 | Eh |
| Electronic Energy | -4760.54104778 | Eh |
| One Electron Energy | -8234.23053828 | Eh |
| Two Electron Energy | 3473.68949050 | Eh |
| Potential Energy | -4009.41171028 | Eh |
| Kinetic Energy | 2001.55747578 | Eh |
| Virial Ratio | 2.00314593 | |
| Dispersion correction | -0.020632236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.79914 | 10.75150 | -2.04764 |
| y | 2.18110 | -2.01263 | 0.16847 |
| z | 7.74769 | -4.45971 | 3.28798 |
| μ [Debye] | 9.85484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.8542345 | Eh |
| Final Single Point Energy | -2007.87486674 | |
| CPCM Dielectric | -0.04545421 | Eh |
| Nuclear Repulsion | 2752.68681328 | Eh |
| Dispersion correction | -0.020632236 | Eh |
Report data
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