GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328774 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H16N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.665785 |
| S2 | C20 | 1.666687 |
| H3 | C11 | 1.084690 |
| N4 | H29 | 1.007970 |
| N4 | H30 | 1.019878 |
| N4 | C23 | 1.326697 |
| N5 | H31 | 1.014206 |
| N5 | C17 | 1.331460 |
| N5 | H32 | 1.008338 |
| O6 | C26 | 1.241444 |
| O7 | C16 | 1.242626 |
| C8 | H35 | 1.095518 |
| C8 | C12 | 1.518072 |
| C8 | C25 | 1.506670 |
| C8 | C15 | 1.514361 |
| C9 | H36 | 1.084080 |
| C9 | C11 | 1.382390 |
| C9 | C10 | 1.390386 |
| C10 | H37 | 1.083108 |
| C10 | C12 | 1.384962 |
| C11 | C13 | 1.389196 |
| C12 | C14 | 1.405429 |
| C13 | C14 | 1.389179 |
| C13 | H38 | 1.081996 |
| C14 | O39 | 1.353002 |
| C15 | C16 | 1.409038 |
| C15 | C17 | 1.384647 |
| C16 | N18 | 1.393539 |
| C17 | N19 | 1.369675 |
| N18 | C20 | 1.343747 |
| N18 | H34 | 1.012017 |
| N19 | C20 | 1.351372 |
| N19 | H28 | 1.012004 |
| N21 | H27 | 1.012465 |
| N21 | C23 | 1.371846 |
| N21 | C22 | 1.351743 |
| C22 | N24 | 1.344930 |
| C23 | C25 | 1.385487 |
| N24 | H33 | 1.012139 |
| N24 | C26 | 1.391709 |
| C25 | C26 | 1.413616 |
| O39 | C40 | 1.414752 |
| C40 | H42 | 1.094071 |
| C40 | H43 | 1.094180 |
| C40 | H41 | 1.089350 |
Solvation input
| CPCM Dielectric | -0.06495323Eh |
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 | -1968.68112856 | Eh |
| Nuclear Repulsion | 2942.65899350 | Eh |
| Electronic Energy | -4911.34012206 | Eh |
| One Electron Energy | -8549.28869113 | Eh |
| Two Electron Energy | 3637.94856907 | Eh |
| Potential Energy | -3933.63432402 | Eh |
| Kinetic Energy | 1964.95319546 | Eh |
| Virial Ratio | 2.00189721 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.07579 | 1.39786 | -0.67793 |
| y | 12.92892 | -12.69674 | 0.23219 |
| z | 10.95159 | -10.60872 | 0.34286 |
| μ [Debye] | 2.01917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1968.68112856 | Eh |
| Final Single Point Energy | -1968.99118367 | |
| CPCM Dielectric | -0.06495323 | Eh |
| Nuclear Repulsion | 2942.6589935 | Eh |
Report data
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