GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328666 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.647287 |
| S2 | C19 | 1.647785 |
| H3 | C11 | 1.078484 |
| N4 | H26 | 1.024464 |
| N4 | H38 | 1.028118 |
| N4 | C22 | 1.440568 |
| N4 | H27 | 1.065317 |
| N5 | C16 | 1.437937 |
| N5 | H37 | 1.027798 |
| N5 | H29 | 1.026184 |
| N5 | H28 | 1.068111 |
| O6 | C25 | 1.230073 |
| O7 | C15 | 1.231273 |
| C8 | C14 | 1.508814 |
| C8 | H30 | 1.094743 |
| C8 | C24 | 1.503559 |
| C8 | C12 | 1.493107 |
| C9 | C10 | 1.428312 |
| C9 | H31 | 1.079273 |
| C9 | C11 | 1.350663 |
| C10 | H32 | 1.079190 |
| C10 | C12 | 1.352736 |
| C11 | O13 | 1.359656 |
| C12 | O13 | 1.357639 |
| C14 | C15 | 1.445778 |
| C14 | C16 | 1.347481 |
| C15 | N17 | 1.368997 |
| C16 | N18 | 1.351680 |
| N17 | C19 | 1.359324 |
| N17 | H36 | 1.015073 |
| N18 | C19 | 1.361741 |
| N18 | H35 | 1.015601 |
| N20 | C21 | 1.363423 |
| N20 | H34 | 1.015519 |
| N20 | C22 | 1.350074 |
| C21 | N23 | 1.359130 |
| C22 | C24 | 1.349123 |
| N23 | H33 | 1.015305 |
| N23 | C25 | 1.371191 |
| C24 | C25 | 1.444739 |
Solvation input
| CPCM Dielectric | -0.37360854Eh |
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 | -1853.12371673 | Eh |
| Nuclear Repulsion | 2464.83340485 | Eh |
| Electronic Energy | -4317.95712158 | Eh |
| One Electron Energy | -7390.42314451 | Eh |
| Two Electron Energy | 3072.46602294 | Eh |
| Potential Energy | -3700.17180430 | Eh |
| Kinetic Energy | 1847.04808757 | Eh |
| Virial Ratio | 2.00328937 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.70150 | -3.84845 | 0.85305 |
| y | -0.83619 | -0.71868 | -1.55488 |
| z | 9.43267 | -7.41371 | 2.01897 |
| μ [Debye] | 6.83057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1853.12371673 | Eh |
| Final Single Point Energy | -1853.17608271 | |
| CPCM Dielectric | -0.37360854 | Eh |
| Nuclear Repulsion | 2464.83340485 | Eh |
Report data
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