GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328609 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C17H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.648423 |
| S2 | C13 | 1.649188 |
| N3 | H21 | 1.064996 |
| N3 | H20 | 1.024486 |
| N3 | C16 | 1.440215 |
| N3 | H30 | 1.027762 |
| N4 | H29 | 1.028516 |
| N4 | H23 | 1.024890 |
| N4 | C10 | 1.437904 |
| N4 | H22 | 1.062876 |
| O5 | C19 | 1.230493 |
| O6 | C9 | 1.231575 |
| C7 | H24 | 1.091999 |
| C7 | C8 | 1.510456 |
| C7 | C18 | 1.505575 |
| C7 | C43 | 1.510315 |
| C8 | C10 | 1.346982 |
| C8 | C9 | 1.444660 |
| C9 | N11 | 1.370033 |
| C10 | N12 | 1.352394 |
| N11 | H28 | 1.014956 |
| N11 | C13 | 1.359331 |
| N12 | H27 | 1.014838 |
| N12 | C13 | 1.360674 |
| N14 | H26 | 1.015583 |
| N14 | C16 | 1.351482 |
| N14 | C15 | 1.361812 |
| C15 | N17 | 1.358950 |
| C16 | C18 | 1.348351 |
| N17 | H25 | 1.015079 |
| N17 | C19 | 1.371922 |
| C18 | C19 | 1.444116 |
| C31 | C33 | 1.396611 |
| C31 | C32 | 1.386479 |
| C31 | H38 | 1.085489 |
| C32 | H39 | 1.084510 |
| C32 | C36 | 1.386933 |
| C33 | C34 | 1.398807 |
| C33 | C37 | 1.460310 |
| C34 | C35 | 1.383413 |
| C34 | H42 | 1.084302 |
| C35 | H41 | 1.084718 |
| C35 | C36 | 1.390980 |
| C36 | H40 | 1.084423 |
| C37 | H44 | 1.089180 |
| C37 | C43 | 1.332844 |
| C43 | H45 | 1.084314 |
Solvation input
| CPCM Dielectric | -0.37902883Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1932.66007046 | Eh |
| Nuclear Repulsion | 2760.59681369 | Eh |
| Electronic Energy | -4693.25688415 | Eh |
| One Electron Energy | -8081.68445908 | Eh |
| Two Electron Energy | 3388.42757493 | Eh |
| Potential Energy | -3858.77217342 | Eh |
| Kinetic Energy | 1926.11210296 | Eh |
| Virial Ratio | 2.00339958 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.99018 | -6.91169 | 0.07849 |
| y | -1.26426 | -0.87283 | -2.13709 |
| z | 20.18935 | -20.58802 | -0.39867 |
| μ [Debye] | 5.52935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1932.66007046 | Eh |
| Final Single Point Energy | -1932.71932894 | |
| CPCM Dielectric | -0.37902883 | Eh |
| Nuclear Repulsion | 2760.59681369 | Eh |
Report data
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