GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328830 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H16N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647674 |
| S2 | C20 | 1.648677 |
| O3 | H42 | 0.965770 |
| O3 | C11 | 1.353948 |
| N4 | C23 | 1.440611 |
| N4 | H41 | 1.027975 |
| N4 | H27 | 1.024577 |
| N4 | H28 | 1.064666 |
| N5 | H29 | 1.071722 |
| N5 | H40 | 1.028268 |
| N5 | H30 | 1.025171 |
| N5 | C17 | 1.436979 |
| O6 | C26 | 1.231490 |
| O7 | C16 | 1.231565 |
| C8 | C15 | 1.509258 |
| C8 | H31 | 1.092576 |
| C8 | C25 | 1.505769 |
| C8 | C12 | 1.517899 |
| C9 | C10 | 1.385562 |
| C9 | C11 | 1.388522 |
| C9 | H32 | 1.085342 |
| C10 | H33 | 1.083792 |
| C10 | C12 | 1.388428 |
| C11 | C13 | 1.390672 |
| C12 | C14 | 1.394161 |
| C13 | H34 | 1.084090 |
| C13 | C14 | 1.382928 |
| C14 | H35 | 1.085825 |
| C15 | C16 | 1.446802 |
| C15 | C17 | 1.348383 |
| C16 | N18 | 1.369561 |
| C17 | N19 | 1.352960 |
| N18 | H39 | 1.014858 |
| N18 | C20 | 1.358954 |
| N19 | H38 | 1.015476 |
| N19 | C20 | 1.360875 |
| N21 | C23 | 1.350331 |
| N21 | H37 | 1.015354 |
| N21 | C22 | 1.362432 |
| C22 | N24 | 1.358870 |
| C23 | C25 | 1.349820 |
| N24 | H36 | 1.015266 |
| N24 | C26 | 1.370728 |
| C25 | C26 | 1.444183 |
Solvation input
| CPCM Dielectric | -0.37850988Eh |
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 | -1930.50514805 | Eh |
| Nuclear Repulsion | 2728.08452628 | Eh |
| Electronic Energy | -4658.58967433 | Eh |
| One Electron Energy | -8017.75741158 | Eh |
| Two Electron Energy | 3359.16773726 | Eh |
| Potential Energy | -3854.72962519 | Eh |
| Kinetic Energy | 1924.22447714 | Eh |
| Virial Ratio | 2.00326400 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.22393 | -3.39219 | 0.83173 |
| y | -1.33990 | -0.67628 | -2.01617 |
| z | 12.03164 | -11.31993 | 0.71171 |
| μ [Debye] | 5.83134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1930.50514805 | Eh |
| Final Single Point Energy | -1930.57092797 | |
| CPCM Dielectric | -0.37850988 | Eh |
| Nuclear Repulsion | 2728.08452628 | Eh |
Report data
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