GENERAL INFO
| Title: | /Principal_dataset/3n 3n-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328583 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C10H12N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.666928 |
| S2 | C14 | 1.666795 |
| N3 | H24 | 1.022163 |
| N3 | C17 | 1.329169 |
| N3 | H23 | 1.008056 |
| N4 | H25 | 1.018279 |
| N4 | H26 | 1.008574 |
| N4 | C11 | 1.331849 |
| O5 | C20 | 1.243253 |
| O6 | C10 | 1.243280 |
| C7 | C9 | 1.512538 |
| C7 | H29 | 1.092302 |
| C7 | C19 | 1.510540 |
| C7 | C8 | 1.531097 |
| C8 | H30 | 1.087715 |
| C8 | H31 | 1.092551 |
| C8 | H32 | 1.092624 |
| C9 | C10 | 1.410709 |
| C9 | C11 | 1.387454 |
| C10 | N12 | 1.393861 |
| C11 | N13 | 1.370557 |
| N12 | C14 | 1.343223 |
| N12 | H28 | 1.012048 |
| N13 | C14 | 1.351273 |
| N13 | H22 | 1.012054 |
| N15 | C16 | 1.350894 |
| N15 | C17 | 1.372712 |
| N15 | H21 | 1.012633 |
| C16 | N18 | 1.344624 |
| C17 | C19 | 1.384956 |
| N18 | C20 | 1.391946 |
| N18 | H27 | 1.012141 |
| C19 | C20 | 1.412825 |
Solvation input
| CPCM Dielectric | -0.05568313Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1662.90162885 | Eh |
| Nuclear Repulsion | 1851.99578347 | Eh |
| Electronic Energy | -3514.89741232 | Eh |
| One Electron Energy | -5961.36936743 | Eh |
| Two Electron Energy | 2446.47195511 | Eh |
| Potential Energy | -3320.92890317 | Eh |
| Kinetic Energy | 1658.02727431 | Eh |
| Virial Ratio | 2.00293985 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.12157 | -2.22604 | -0.10447 |
| y | 6.40235 | -6.31685 | 0.08550 |
| z | 6.13238 | -5.88700 | 0.24538 |
| μ [Debye] | 0.71186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1662.90162885 | Eh |
| Final Single Point Energy | -1662.94948477 | |
| CPCM Dielectric | -0.05568313 | Eh |
| Nuclear Repulsion | 1851.99578347 | Eh |
Report data
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