GENERAL INFO
| Title: | thiencarbazone-methyl_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429145 |
| 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 | 1.442082 |
| S1 | O4 | 1.440351 |
| S1 | C14 | 1.763697 |
| S1 | N10 | 1.679693 |
| S2 | C17 | 1.702585 |
| S2 | C15 | 1.717197 |
| O5 | C24 | 1.425242 |
| O5 | C21 | 1.312129 |
| O6 | C22 | 1.329180 |
| O6 | C25 | 1.422140 |
| O7 | C18 | 1.197160 |
| O8 | C20 | 1.209024 |
| O9 | C22 | 1.199499 |
| N10 | H26 | 1.019097 |
| N10 | C18 | 1.366663 |
| N11 | C20 | 1.383500 |
| N11 | C18 | 1.404404 |
| N11 | N13 | 1.374347 |
| N12 | C23 | 1.441433 |
| N12 | C20 | 1.376989 |
| N12 | C21 | 1.365257 |
| N13 | C21 | 1.278819 |
| C14 | C15 | 1.368775 |
| C14 | C16 | 1.434162 |
| C15 | C19 | 1.491774 |
| C16 | C22 | 1.480391 |
| C16 | C17 | 1.360015 |
| C17 | H27 | 1.077958 |
| C19 | H28 | 1.089120 |
| C19 | H29 | 1.088021 |
| C19 | H30 | 1.086965 |
| C23 | H31 | 1.088227 |
| C23 | H33 | 1.086372 |
| C23 | H32 | 1.088417 |
| C24 | H36 | 1.090074 |
| C24 | H34 | 1.090177 |
| C24 | H35 | 1.085690 |
| C25 | H37 | 1.086447 |
| C25 | H39 | 1.090408 |
| C25 | H38 | 1.089766 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2007.82692479 | Eh |
| Nuclear Repulsion | 2753.78689342 | Eh |
| Electronic Energy | -4761.61381822 | Eh |
| One Electron Energy | -8235.26820262 | Eh |
| Two Electron Energy | 3473.65438441 | Eh |
| Potential Energy | -4009.42824920 | Eh |
| Kinetic Energy | 2001.60132440 | Eh |
| Virial Ratio | 2.00311031 | |
| Dispersion correction | -0.020614946 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.81266 | 11.23285 | -1.57981 |
| y | 1.61796 | -1.65093 | -0.03297 |
| z | -9.03134 | 6.52057 | -2.51078 |
| μ [Debye] | 7.54057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.82692479 | Eh |
| Final Single Point Energy | -2007.84753974 | |
| Nuclear Repulsion | 2753.78689342 | Eh |
| Dispersion correction | -0.020614946 | Eh |
Report data
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