GENERAL INFO
| Title: | C15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200536 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C26H35ClNPRuS2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.507167 |
| C1 | N63 | 1.465554 |
| C1 | H2 | 1.104983 |
| C1 | H3 | 1.101291 |
| C4 | S66 | 1.843515 |
| C4 | H5 | 1.102549 |
| C4 | H6 | 1.098990 |
| C7 | C10 | 1.506803 |
| C7 | N63 | 1.465528 |
| C7 | H9 | 1.105100 |
| C7 | H8 | 1.100617 |
| C10 | S67 | 1.843413 |
| C10 | H12 | 1.102505 |
| C10 | H11 | 1.098976 |
| C13 | S66 | 1.828031 |
| C13 | C16 | 1.506996 |
| C13 | H14 | 1.101582 |
| C13 | H15 | 1.100753 |
| C16 | H18 | 1.099507 |
| C16 | H19 | 1.099459 |
| C16 | H17 | 1.099228 |
| C20 | S67 | 1.828401 |
| C20 | C23 | 1.507535 |
| C20 | H22 | 1.101336 |
| C20 | H21 | 1.100505 |
| C23 | H24 | 1.099751 |
| C23 | H25 | 1.099679 |
| C23 | H26 | 1.099526 |
| C27 | P64 | 1.848485 |
| C27 | C36 | 1.404646 |
| C27 | C28 | 1.400134 |
| C28 | C30 | 1.397230 |
| C28 | H29 | 1.093508 |
| C30 | C32 | 1.394168 |
| C30 | H31 | 1.093186 |
| C32 | C34 | 1.396955 |
| C32 | H33 | 1.092946 |
| C34 | C36 | 1.392560 |
| C34 | H35 | 1.093128 |
| C36 | H37 | 1.096578 |
| C38 | P64 | 1.850637 |
| C38 | C39 | 1.405051 |
| C38 | C47 | 1.400899 |
| C39 | C41 | 1.391837 |
| C39 | H40 | 1.094901 |
| C41 | C43 | 1.397223 |
| C41 | H42 | 1.093046 |
| C43 | C45 | 1.392735 |
| C43 | H44 | 1.092824 |
| C45 | C47 | 1.397467 |
| C45 | H46 | 1.093118 |
| C47 | H48 | 1.093142 |
| C49 | P64 | 1.850719 |
| C49 | C50 | 1.404357 |
| C49 | C58 | 1.398421 |
| C50 | C52 | 1.392435 |
| C50 | H51 | 1.095222 |
| C52 | C54 | 1.397282 |
| C52 | H53 | 1.093098 |
| C54 | C56 | 1.393335 |
| C54 | H55 | 1.093098 |
| C56 | C58 | 1.397132 |
| C56 | H57 | 1.093141 |
| C58 | H59 | 1.092451 |
| H60 | Ru65 | 1.618449 |
| H62 | N63 | 1.022076 |
| N63 | Ru65 | 2.230925 |
| P64 | Ru65 | 2.250832 |
| Ru65 | S67 | 2.384845 |
| Ru65 | S66 | 2.362832 |
Solvation input
| CPCM Dielectric | -0.03971285Eh |
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 |
| P | 2.1200 |
| Ru | 2.0700 |
| S | 2.4900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2759.45344442 | Eh |
| Nuclear Repulsion | 4722.88052367 | Eh |
| Electronic Energy | -7482.33396809 | Eh |
| One Electron Energy | -13231.30021170 | Eh |
| Two Electron Energy | 5748.96624361 | Eh |
| Potential Energy | -5451.25244948 | Eh |
| Kinetic Energy | 2691.79900506 | Eh |
| Virial Ratio | 2.02513354 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -72.62017 | 74.00184 | 1.38167 |
| y | 13.24200 | -13.64909 | -0.40708 |
| z | 17.51530 | -13.72674 | 3.78856 |
| μ [Debye] | 10.30225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2759.45344442 | Eh |
| Final Single Point Energy | -2759.45344442 | |
| CPCM Dielectric | -0.03971285 | Eh |
| Nuclear Repulsion | 4722.88052367 | Eh |
Report data
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