GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328843 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H14N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.666193 |
| S2 | C20 | 1.666022 |
| O3 | C11 | 1.360250 |
| O3 | H40 | 0.965270 |
| N4 | H30 | 1.023400 |
| N4 | C23 | 1.326620 |
| N4 | H29 | 1.008096 |
| N5 | C17 | 1.331992 |
| N5 | H31 | 1.018144 |
| N5 | H32 | 1.008881 |
| O6 | C26 | 1.242685 |
| O7 | C16 | 1.241513 |
| C8 | C12 | 1.522663 |
| C8 | H35 | 1.094682 |
| C8 | C15 | 1.511957 |
| C8 | C25 | 1.507451 |
| C9 | H36 | 1.085691 |
| C9 | C11 | 1.386820 |
| C9 | C10 | 1.388200 |
| C10 | H37 | 1.083917 |
| C10 | C12 | 1.388162 |
| C11 | C13 | 1.390384 |
| C12 | C14 | 1.393486 |
| C13 | C14 | 1.382900 |
| C13 | H38 | 1.084626 |
| C14 | H39 | 1.085154 |
| C15 | C17 | 1.386862 |
| C15 | C16 | 1.412016 |
| C16 | N18 | 1.392826 |
| C17 | N19 | 1.369852 |
| N18 | H34 | 1.012153 |
| N18 | C20 | 1.343554 |
| N19 | C20 | 1.351691 |
| N19 | H28 | 1.012044 |
| N21 | C23 | 1.371855 |
| N21 | C22 | 1.351317 |
| N21 | H27 | 1.012595 |
| C22 | N24 | 1.345032 |
| C23 | C25 | 1.385896 |
| N24 | C26 | 1.391442 |
| N24 | H33 | 1.012213 |
| C25 | C26 | 1.412890 |
Solvation input
| CPCM Dielectric | -0.08075810Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1929.66424415 | Eh |
| Nuclear Repulsion | 2661.00405610 | Eh |
| Electronic Energy | -4590.66830025 | Eh |
| One Electron Energy | -7936.83704918 | Eh |
| Two Electron Energy | 3346.16874893 | Eh |
| Potential Energy | -3853.08224904 | Eh |
| Kinetic Energy | 1923.41800489 | Eh |
| Virial Ratio | 2.00324747 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.87208 | -2.32154 | 0.55054 |
| y | 7.09208 | -7.20709 | -0.11502 |
| z | 5.91789 | -5.88450 | 0.03339 |
| μ [Debye] | 1.43209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1929.66424415 | Eh |
| Final Single Point Energy | -1929.73195311 | |
| CPCM Dielectric | -0.0807581 | Eh |
| Nuclear Repulsion | 2661.0040561 | Eh |
Report data
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