GENERAL INFO
| Title: | C16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200535 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C26H34AsCl2NRuS2 |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.509074 |
| C1 | N63 | 1.465462 |
| C1 | H2 | 1.104384 |
| C1 | H3 | 1.101528 |
| C4 | S66 | 1.840608 |
| C4 | H5 | 1.102343 |
| C4 | H6 | 1.098738 |
| C7 | C10 | 1.508762 |
| C7 | N63 | 1.465267 |
| C7 | H9 | 1.104449 |
| C7 | H8 | 1.101291 |
| C10 | S67 | 1.841070 |
| C10 | H12 | 1.102344 |
| C10 | H11 | 1.098698 |
| C13 | S66 | 1.825659 |
| C13 | C16 | 1.506837 |
| C13 | H15 | 1.101273 |
| C13 | H14 | 1.100330 |
| C16 | H17 | 1.099437 |
| C16 | H18 | 1.099435 |
| C16 | H19 | 1.099374 |
| C20 | S67 | 1.825789 |
| C20 | C23 | 1.507216 |
| C20 | H21 | 1.101233 |
| C20 | H22 | 1.100098 |
| C23 | H26 | 1.099723 |
| C23 | H24 | 1.099597 |
| C23 | H25 | 1.099584 |
| C27 | As64 | 1.963372 |
| C27 | C36 | 1.402305 |
| C27 | C28 | 1.399432 |
| C28 | C30 | 1.396750 |
| C28 | H29 | 1.094050 |
| C30 | C32 | 1.394924 |
| C30 | H31 | 1.093172 |
| C32 | C34 | 1.396094 |
| C32 | H33 | 1.092952 |
| C34 | C36 | 1.394335 |
| C34 | H35 | 1.093166 |
| C36 | H37 | 1.096551 |
| C38 | As64 | 1.957725 |
| C38 | C39 | 1.402276 |
| C38 | C47 | 1.399803 |
| C39 | C41 | 1.393307 |
| C39 | H40 | 1.093989 |
| C41 | C43 | 1.396085 |
| C41 | H42 | 1.092986 |
| C43 | C45 | 1.394056 |
| C43 | H44 | 1.092913 |
| C45 | C47 | 1.396758 |
| C45 | H46 | 1.093067 |
| C47 | H48 | 1.094163 |
| C49 | As64 | 1.960619 |
| C49 | C50 | 1.402039 |
| C49 | C58 | 1.397751 |
| C50 | C52 | 1.393454 |
| C50 | H51 | 1.095398 |
| C52 | C54 | 1.397092 |
| C52 | H53 | 1.093063 |
| C54 | C56 | 1.393756 |
| C54 | H55 | 1.093015 |
| C56 | C58 | 1.397228 |
| C56 | H57 | 1.093051 |
| C58 | H59 | 1.093604 |
| Cl60 | Ru65 | 2.479780 |
| Cl61 | Ru65 | 2.488006 |
| H62 | N63 | 1.027235 |
| N63 | Ru65 | 2.179599 |
| As64 | Ru65 | 2.406180 |
| Ru65 | S67 | 2.385119 |
| Ru65 | S66 | 2.373126 |
Solvation input
| CPCM Dielectric | -0.03578612Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
| N | 1.8900 |
| As | 1.8500 |
| Ru | 2.0700 |
| S | 2.4900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5113.51460059 | Eh |
| Nuclear Repulsion | 5936.43220646 | Eh |
| Electronic Energy | -11049.94680706 | Eh |
| One Electron Energy | -18935.44931884 | Eh |
| Two Electron Energy | 7885.50251178 | Eh |
| Potential Energy | -10156.30588624 | Eh |
| Kinetic Energy | 5042.79128565 | Eh |
| Virial Ratio | 2.01402464 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -75.30210 | 76.46663 | 1.16453 |
| y | 7.00343 | -7.03621 | -0.03278 |
| z | 21.09979 | -19.56240 | 1.53739 |
| μ [Debye] | 4.90295 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5113.51460059 | Eh |
| CPCM Dielectric | -0.03578612 | Eh |
| Nuclear Repulsion | 5936.43220646 | Eh |
Report data
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