GENERAL INFO
| Title: | C14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200537 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C26H34Cl2NPRuS2 |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.508923 |
| C1 | N63 | 1.463530 |
| C1 | H2 | 1.104566 |
| C1 | H3 | 1.101560 |
| C4 | S66 | 1.839522 |
| C4 | H5 | 1.102367 |
| C4 | H6 | 1.098712 |
| C7 | C10 | 1.508647 |
| C7 | N63 | 1.463343 |
| C7 | H9 | 1.104647 |
| C7 | H8 | 1.101203 |
| C10 | S67 | 1.840152 |
| C10 | H12 | 1.102317 |
| C10 | H11 | 1.098666 |
| C13 | S66 | 1.824707 |
| C13 | C16 | 1.506826 |
| C13 | H15 | 1.100678 |
| C13 | H14 | 1.100532 |
| C16 | H17 | 1.099444 |
| C16 | H18 | 1.099429 |
| C16 | H19 | 1.099266 |
| C20 | S67 | 1.824734 |
| C20 | C23 | 1.507277 |
| C20 | H21 | 1.100781 |
| C20 | H22 | 1.100205 |
| C23 | H26 | 1.099693 |
| C23 | H25 | 1.099559 |
| C23 | H24 | 1.099536 |
| C27 | P64 | 1.849390 |
| C27 | C36 | 1.404219 |
| C27 | C28 | 1.401274 |
| C28 | C30 | 1.396270 |
| C28 | H29 | 1.092894 |
| C30 | C32 | 1.394262 |
| C30 | H31 | 1.093052 |
| C32 | C34 | 1.396081 |
| C32 | H33 | 1.092896 |
| C34 | C36 | 1.393319 |
| C34 | H35 | 1.093089 |
| C36 | H37 | 1.095971 |
| C38 | P64 | 1.840320 |
| C38 | C39 | 1.404247 |
| C38 | C47 | 1.401589 |
| C39 | C41 | 1.392032 |
| C39 | H40 | 1.093059 |
| C41 | C43 | 1.396228 |
| C41 | H42 | 1.092917 |
| C43 | C45 | 1.393686 |
| C43 | H44 | 1.092896 |
| C45 | C47 | 1.396223 |
| C45 | H46 | 1.092975 |
| C47 | H48 | 1.093496 |
| C49 | P64 | 1.848287 |
| C49 | C50 | 1.404566 |
| C49 | C58 | 1.397935 |
| C50 | C52 | 1.391891 |
| C50 | H51 | 1.095096 |
| C52 | C54 | 1.397338 |
| C52 | H53 | 1.092949 |
| C54 | C56 | 1.392932 |
| C54 | H55 | 1.093001 |
| C56 | C58 | 1.397332 |
| C56 | H57 | 1.093004 |
| C58 | H59 | 1.091426 |
| Cl60 | Ru65 | 2.479290 |
| Cl61 | Ru65 | 2.487112 |
| H62 | N63 | 1.026628 |
| N63 | Ru65 | 2.206637 |
| P64 | Ru65 | 2.284675 |
| Ru65 | S67 | 2.392990 |
| Ru65 | S66 | 2.380652 |
Solvation input
| CPCM Dielectric | -0.03440519Eh |
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 | -3219.12207688 | Eh |
| Nuclear Repulsion | 5280.20251878 | Eh |
| Electronic Energy | -8499.32459566 | Eh |
| One Electron Energy | -14980.51065924 | Eh |
| Two Electron Energy | 6481.18606358 | Eh |
| Potential Energy | -6369.91286101 | Eh |
| Kinetic Energy | 3150.79078413 | Eh |
| Virial Ratio | 2.02168703 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.11892 | 75.26412 | 1.14519 |
| y | 5.07037 | -5.12857 | -0.05820 |
| z | 22.25351 | -20.76085 | 1.49265 |
| μ [Debye] | 4.78430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3219.12207688 | Eh |
| CPCM Dielectric | -0.03440519 | Eh |
| Nuclear Repulsion | 5280.20251878 | Eh |
Report data
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