GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328750 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.646555 |
| S2 | C20 | 1.648108 |
| H3 | C11 | 1.083399 |
| N4 | C23 | 1.441977 |
| N4 | H41 | 1.028014 |
| N4 | H27 | 1.024600 |
| N4 | H28 | 1.059469 |
| N5 | C17 | 1.437843 |
| N5 | H40 | 1.026807 |
| N5 | H30 | 1.024845 |
| N5 | H29 | 1.068425 |
| O6 | C26 | 1.231638 |
| O7 | C16 | 1.230910 |
| C8 | C15 | 1.510210 |
| C8 | H31 | 1.091410 |
| C8 | C12 | 1.515080 |
| C8 | C25 | 1.505117 |
| C9 | C10 | 1.385338 |
| C9 | H32 | 1.083233 |
| C9 | C11 | 1.384926 |
| C10 | H33 | 1.081238 |
| C10 | C12 | 1.390456 |
| C11 | C13 | 1.384793 |
| C12 | C14 | 1.397809 |
| C13 | H34 | 1.082714 |
| C13 | C14 | 1.384501 |
| C14 | Cl35 | 1.734756 |
| C15 | C16 | 1.447305 |
| C15 | C17 | 1.346835 |
| C16 | N18 | 1.370003 |
| C17 | N19 | 1.353470 |
| N18 | H39 | 1.014375 |
| N18 | C20 | 1.358873 |
| N19 | H38 | 1.015246 |
| N19 | C20 | 1.360678 |
| N21 | C23 | 1.349604 |
| N21 | H37 | 1.015212 |
| N21 | C22 | 1.362974 |
| C22 | N24 | 1.358326 |
| C23 | C25 | 1.350662 |
| N24 | C26 | 1.371372 |
| N24 | H36 | 1.014894 |
| C25 | C26 | 1.444092 |
Solvation input
| CPCM Dielectric | -0.38035596Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.77677614 | Eh |
| Nuclear Repulsion | 2946.75482211 | Eh |
| Electronic Energy | -5261.53159825 | Eh |
| One Electron Energy | -8983.73541728 | Eh |
| Two Electron Energy | 3722.20381903 | Eh |
| Potential Energy | -4622.77026412 | Eh |
| Kinetic Energy | 2307.99348798 | Eh |
| Virial Ratio | 2.00293904 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.60878 | -7.74458 | 1.86420 |
| y | 1.86428 | -2.99138 | -1.12710 |
| z | 4.68667 | -3.67098 | 1.01569 |
| μ [Debye] | 6.10942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.77677614 | Eh |
| Final Single Point Energy | -2314.8411121 | |
| CPCM Dielectric | -0.38035596 | Eh |
| Nuclear Repulsion | 2946.75482211 | Eh |
Report data
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