GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328885 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H16N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647436 |
| S2 | C20 | 1.648385 |
| H3 | C11 | 1.084204 |
| N4 | C23 | 1.440560 |
| N4 | H41 | 1.028057 |
| N4 | H27 | 1.024600 |
| N4 | H28 | 1.064663 |
| N5 | H29 | 1.071930 |
| N5 | H40 | 1.028410 |
| N5 | H30 | 1.025300 |
| N5 | C17 | 1.436914 |
| O6 | C26 | 1.231498 |
| O7 | C16 | 1.231443 |
| C8 | C15 | 1.508776 |
| C8 | H31 | 1.092828 |
| C8 | C12 | 1.518878 |
| C8 | C25 | 1.505261 |
| C9 | C10 | 1.387836 |
| C9 | H32 | 1.084411 |
| C9 | C11 | 1.386130 |
| C10 | C12 | 1.389062 |
| C10 | H33 | 1.083740 |
| C11 | C13 | 1.387823 |
| C12 | C14 | 1.393658 |
| C13 | C14 | 1.386311 |
| C13 | H34 | 1.084291 |
| C14 | H35 | 1.085754 |
| C15 | C16 | 1.446936 |
| C15 | C17 | 1.348455 |
| C16 | N18 | 1.369394 |
| C17 | N19 | 1.352708 |
| N18 | C20 | 1.358986 |
| N18 | H39 | 1.014884 |
| N19 | C20 | 1.361118 |
| N19 | H38 | 1.015493 |
| N21 | C23 | 1.350169 |
| N21 | H37 | 1.015384 |
| N21 | C22 | 1.362629 |
| C22 | N24 | 1.359049 |
| C23 | C25 | 1.349789 |
| N24 | H36 | 1.015292 |
| N24 | C26 | 1.370485 |
| C25 | C26 | 1.444012 |
Solvation input
| CPCM Dielectric | -0.37301560Eh |
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 | -1855.32300036 | Eh |
| Nuclear Repulsion | 2573.03817421 | Eh |
| Electronic Energy | -4428.36117458 | Eh |
| One Electron Energy | -7605.58216652 | Eh |
| Two Electron Energy | 3177.22099194 | Eh |
| Potential Energy | -3704.45995231 | Eh |
| Kinetic Energy | 1849.13695195 | Eh |
| Virial Ratio | 2.00334537 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.54815 | -4.15854 | 0.38961 |
| y | -0.60832 | -1.16493 | -1.77324 |
| z | 15.19702 | -13.46406 | 1.73296 |
| μ [Debye] | 6.37953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1855.32300036 | Eh |
| Final Single Point Energy | -1855.3803692 | |
| CPCM Dielectric | -0.3730156 | Eh |
| Nuclear Repulsion | 2573.03817421 | Eh |
Report data
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