GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328653 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H12N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.665348 |
| S2 | C19 | 1.665454 |
| H3 | C11 | 1.078633 |
| N4 | H29 | 1.021532 |
| N4 | H28 | 1.008011 |
| N4 | C22 | 1.325506 |
| N5 | C16 | 1.330514 |
| N5 | H30 | 1.017607 |
| N5 | H31 | 1.008805 |
| O6 | C25 | 1.241805 |
| O7 | C15 | 1.241398 |
| C8 | C14 | 1.511654 |
| C8 | H34 | 1.096417 |
| C8 | C24 | 1.506801 |
| C8 | C12 | 1.494317 |
| C9 | C10 | 1.429646 |
| C9 | H35 | 1.079585 |
| C9 | C11 | 1.351088 |
| C10 | C12 | 1.354524 |
| C10 | H36 | 1.078601 |
| C11 | O13 | 1.358046 |
| C12 | O13 | 1.356910 |
| C14 | C15 | 1.411079 |
| C14 | C16 | 1.385995 |
| C15 | N17 | 1.392311 |
| C16 | N18 | 1.369293 |
| N17 | H33 | 1.012261 |
| N17 | C19 | 1.344408 |
| N18 | C19 | 1.352409 |
| N18 | H27 | 1.012245 |
| N20 | C21 | 1.351898 |
| N20 | H26 | 1.012344 |
| N20 | C22 | 1.371934 |
| C21 | N23 | 1.345466 |
| C22 | C24 | 1.386217 |
| N23 | C25 | 1.390885 |
| N23 | H32 | 1.012270 |
| C24 | C25 | 1.413107 |
Solvation input
| CPCM Dielectric | -0.07117702Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1852.28824372 | Eh |
| Nuclear Repulsion | 2401.64597556 | Eh |
| Electronic Energy | -4253.93421928 | Eh |
| One Electron Energy | -7315.07589558 | Eh |
| Two Electron Energy | 3061.14167630 | Eh |
| Potential Energy | -3698.73049071 | Eh |
| Kinetic Energy | 1846.44224698 | Eh |
| Virial Ratio | 2.00316609 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.12918 | -2.99556 | 0.13362 |
| y | 5.04424 | -5.16629 | -0.12205 |
| z | 3.54108 | -3.58240 | -0.04131 |
| μ [Debye] | 0.47182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1852.28824372 | Eh |
| Final Single Point Energy | -1852.34043085 | |
| CPCM Dielectric | -0.07117702 | Eh |
| Nuclear Repulsion | 2401.64597556 | Eh |
Report data
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