GENERAL INFO
| Title: | thiencarbazone-methyl_CONF15_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429148 |
| 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 | 1.442244 |
| S1 | O4 | 1.440361 |
| S1 | C14 | 1.762795 |
| S1 | N10 | 1.679938 |
| S2 | C17 | 1.703076 |
| S2 | C15 | 1.717089 |
| O5 | C21 | 1.312122 |
| O5 | C24 | 1.425255 |
| O6 | C22 | 1.328873 |
| O6 | C25 | 1.422264 |
| O7 | C18 | 1.197172 |
| O8 | C20 | 1.209093 |
| O9 | C22 | 1.199589 |
| N10 | H26 | 1.019211 |
| N10 | C18 | 1.366679 |
| N11 | C20 | 1.383378 |
| N11 | C18 | 1.404413 |
| N11 | N13 | 1.374386 |
| N12 | C23 | 1.441447 |
| N12 | C20 | 1.377102 |
| N12 | C21 | 1.365291 |
| N13 | C21 | 1.278803 |
| C14 | C15 | 1.368816 |
| C14 | C16 | 1.433724 |
| C15 | C19 | 1.491746 |
| C16 | C22 | 1.480867 |
| C16 | C17 | 1.359710 |
| C17 | H27 | 1.078016 |
| C19 | H30 | 1.089228 |
| C19 | H28 | 1.088165 |
| C19 | H29 | 1.087016 |
| C23 | H32 | 1.088312 |
| C23 | H31 | 1.086363 |
| C23 | H33 | 1.088347 |
| C24 | H35 | 1.090159 |
| C24 | H36 | 1.085709 |
| C24 | H34 | 1.090157 |
| C25 | H37 | 1.086689 |
| C25 | H39 | 1.090667 |
| C25 | H38 | 1.090040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2007.82697697 | Eh |
| Nuclear Repulsion | 2749.27725932 | Eh |
| Electronic Energy | -4757.10423630 | Eh |
| One Electron Energy | -8226.26209442 | Eh |
| Two Electron Energy | 3469.15785812 | Eh |
| Potential Energy | -4009.42383831 | Eh |
| Kinetic Energy | 2001.59686133 | Eh |
| Virial Ratio | 2.00311257 | |
| Dispersion correction | -0.020548527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.71090 | 11.15164 | -1.55926 |
| y | 1.67200 | -1.69652 | -0.02452 |
| z | -8.46861 | 6.05560 | -2.41301 |
| μ [Debye] | 7.30277 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.82697697 | Eh |
| Final Single Point Energy | -2007.8475255 | |
| Nuclear Repulsion | 2749.27725932 | Eh |
| Dispersion correction | -0.020548527 | Eh |
Report data
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