GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328871 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H14N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.666011 |
| S2 | C20 | 1.665804 |
| H3 | C11 | 1.084573 |
| N4 | C23 | 1.326568 |
| N4 | H29 | 1.008098 |
| N4 | H30 | 1.023292 |
| N5 | C17 | 1.331824 |
| N5 | H31 | 1.018045 |
| N5 | H32 | 1.008906 |
| O6 | C26 | 1.242526 |
| O7 | C16 | 1.241496 |
| C8 | C12 | 1.522493 |
| C8 | C15 | 1.511401 |
| C8 | H35 | 1.095021 |
| C8 | C25 | 1.507023 |
| C9 | C10 | 1.389430 |
| C9 | H36 | 1.084874 |
| C9 | C11 | 1.385857 |
| C10 | C12 | 1.389540 |
| C10 | H37 | 1.083788 |
| C11 | C13 | 1.389358 |
| C12 | C14 | 1.393652 |
| C13 | C14 | 1.385052 |
| C13 | H38 | 1.084889 |
| C14 | H39 | 1.085173 |
| C15 | C16 | 1.411794 |
| C15 | C17 | 1.386620 |
| C16 | N18 | 1.392438 |
| C17 | N19 | 1.369758 |
| N18 | H34 | 1.012174 |
| N18 | C20 | 1.343737 |
| N19 | C20 | 1.351853 |
| N19 | H28 | 1.012059 |
| N21 | C23 | 1.371764 |
| N21 | C22 | 1.351413 |
| N21 | H27 | 1.012581 |
| C22 | N24 | 1.345130 |
| C23 | C25 | 1.385842 |
| N24 | C26 | 1.391271 |
| N24 | H33 | 1.012233 |
| C25 | C26 | 1.413058 |
Solvation input
| CPCM Dielectric | -0.06908522Eh |
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 | -1854.38676256 | Eh |
| Nuclear Repulsion | 2505.49820898 | Eh |
| Electronic Energy | -4359.88497155 | Eh |
| One Electron Energy | -7521.63865603 | Eh |
| Two Electron Energy | 3161.75368449 | Eh |
| Potential Energy | -3702.53487387 | Eh |
| Kinetic Energy | 1848.14811131 | Eh |
| Virial Ratio | 2.00337562 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.70384 | -2.91687 | -0.21303 |
| y | 9.49556 | -9.56319 | -0.06763 |
| z | 7.35334 | -7.17576 | 0.17758 |
| μ [Debye] | 0.72558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1854.38676256 | Eh |
| Final Single Point Energy | -1854.5422799 | |
| CPCM Dielectric | -0.06908522 | Eh |
| Nuclear Repulsion | 2505.49820898 | Eh |
Report data
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