GENERAL INFO
| Title: | /Other_optimizations 3a-f-cation__14H2O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328537 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H41ClN6O16S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.694698 |
| S2 | C20 | 1.696276 |
| Cl3 | C11 | 1.763961 |
| N4 | H29 | 1.012280 |
| N4 | C23 | 1.339255 |
| N4 | H30 | 1.018037 |
| N5 | H31 | 1.022800 |
| N5 | C17 | 1.333664 |
| N5 | H32 | 1.010909 |
| O6 | C26 | 1.261467 |
| O7 | C16 | 1.261448 |
| C8 | C15 | 1.518698 |
| C8 | H35 | 1.098325 |
| C8 | C12 | 1.530036 |
| C8 | C25 | 1.522315 |
| C9 | C10 | 1.389548 |
| C9 | H36 | 1.085288 |
| C9 | C11 | 1.390003 |
| C10 | H37 | 1.087331 |
| C10 | C12 | 1.398091 |
| C11 | C13 | 1.386858 |
| C12 | C14 | 1.394525 |
| C13 | C14 | 1.393459 |
| C13 | H38 | 1.085183 |
| C14 | H39 | 1.086555 |
| C15 | C16 | 1.412880 |
| C15 | C17 | 1.394998 |
| C16 | N18 | 1.398023 |
| C17 | N19 | 1.378337 |
| N18 | H34 | 1.028897 |
| N18 | C20 | 1.349848 |
| N19 | H28 | 1.032461 |
| N19 | C20 | 1.351624 |
| N21 | H27 | 1.028222 |
| N21 | C23 | 1.376426 |
| N21 | C22 | 1.354898 |
| C22 | N24 | 1.347428 |
| C23 | C25 | 1.396489 |
| N24 | C26 | 1.397900 |
| N24 | H33 | 1.031516 |
| C25 | C26 | 1.410454 |
| H40 | O41 | 0.965700 |
| O41 | H42 | 0.981215 |
| O43 | H44 | 0.983978 |
| O43 | H45 | 0.964596 |
| O46 | H48 | 0.964637 |
| O46 | H47 | 0.982014 |
| O49 | H50 | 0.979255 |
| O49 | H51 | 0.964896 |
| O52 | H53 | 0.979376 |
| O52 | H54 | 0.978422 |
| O55 | H56 | 0.965483 |
| O55 | H57 | 0.976527 |
| O58 | H60 | 0.965488 |
| O58 | H59 | 0.965520 |
| O61 | H63 | 0.972746 |
| O61 | H62 | 0.965825 |
| O64 | H65 | 0.972725 |
| O64 | H66 | 0.973866 |
| O67 | H68 | 0.968836 |
| O67 | H69 | 0.971871 |
| O70 | H71 | 0.965085 |
| O70 | H72 | 0.977823 |
| O73 | H74 | 0.970554 |
| O73 | H75 | 0.970310 |
| O76 | H78 | 0.965105 |
| O76 | H77 | 0.964654 |
| O79 | H81 | 0.979108 |
| O79 | H80 | 0.964391 |
Solvation input
| CPCM Dielectric | -0.13405053Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.1600 |
| Cl | 2.1000 |
| N | 1.8600 |
| O | 1.8240 |
| C | 2.0400 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3385.02653871 | Eh |
| Nuclear Repulsion | 6402.58504060 | Eh |
| Electronic Energy | -9787.61157931 | Eh |
| One Electron Energy | -17411.81220931 | Eh |
| Two Electron Energy | 7624.20062999 | Eh |
| Potential Energy | -6757.62563236 | Eh |
| Kinetic Energy | 3372.59909365 | Eh |
| Virial Ratio | 2.00368483 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.27369 | 6.42970 | -0.84399 |
| y | -4.72307 | -1.13277 | -5.85584 |
| z | -23.17821 | 24.99449 | 1.81628 |
| μ [Debye] | 15.73085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3385.02653871 | Eh |
| Final Single Point Energy | -3384.99863516 | |
| CPCM Dielectric | -0.13405053 | Eh |
| Nuclear Repulsion | 6402.5850406 | Eh |
Report data
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