GENERAL INFO
| Title: | C60 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200491 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C27H35Cl2N2OPRuS |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.484000 |
| Ru1 | Cl3 | 2.476852 |
| Ru1 | P4 | 2.233421 |
| Ru1 | N28 | 2.213431 |
| Ru1 | O63 | 2.207038 |
| Ru1 | N5 | 2.122088 |
| P4 | C50 | 1.846094 |
| P4 | C17 | 1.842162 |
| P4 | C7 | 1.838602 |
| N5 | C36 | 1.486547 |
| N5 | C47 | 1.480168 |
| N5 | H6 | 1.028264 |
| C7 | C16 | 1.413322 |
| C7 | C8 | 1.401695 |
| C8 | C10 | 1.393708 |
| C8 | H9 | 1.093538 |
| C10 | C12 | 1.392887 |
| C10 | H11 | 1.092757 |
| C12 | C14 | 1.393317 |
| C12 | H13 | 1.092637 |
| C14 | C16 | 1.400971 |
| C14 | H15 | 1.094086 |
| C16 | C47 | 1.505051 |
| C17 | C18 | 1.404607 |
| C17 | C26 | 1.402051 |
| C18 | C20 | 1.393542 |
| C18 | H19 | 1.092052 |
| C20 | C22 | 1.395989 |
| C20 | H21 | 1.093258 |
| C22 | C24 | 1.394653 |
| C22 | H23 | 1.093063 |
| C24 | C26 | 1.395270 |
| C24 | H25 | 1.093271 |
| C26 | H27 | 1.093118 |
| N28 | C31 | 1.469943 |
| N28 | H29 | 1.024203 |
| N28 | H30 | 1.020364 |
| C31 | C36 | 1.525339 |
| C31 | C32 | 1.522092 |
| C31 | H37 | 1.106253 |
| C32 | C33 | 1.519230 |
| C32 | H39 | 1.105728 |
| C32 | H38 | 1.101795 |
| C33 | C34 | 1.519438 |
| C33 | H41 | 1.104424 |
| C33 | H40 | 1.100632 |
| C34 | C35 | 1.521410 |
| C34 | H43 | 1.104430 |
| C34 | H42 | 1.100563 |
| C35 | C36 | 1.525334 |
| C35 | H45 | 1.105980 |
| C35 | H44 | 1.099674 |
| C36 | H46 | 1.105815 |
| C47 | H49 | 1.102266 |
| C47 | H48 | 1.100733 |
| C50 | C52 | 1.404069 |
| C50 | C51 | 1.401203 |
| C51 | C53 | 1.396268 |
| C51 | H56 | 1.093649 |
| C52 | C54 | 1.393453 |
| C52 | H57 | 1.093219 |
| C53 | C55 | 1.394187 |
| C53 | H58 | 1.093183 |
| C54 | C55 | 1.396138 |
| C54 | H59 | 1.093326 |
| C55 | H60 | 1.093093 |
| C61 | S62 | 1.802085 |
| C61 | H66 | 1.098166 |
| C61 | H65 | 1.096836 |
| C61 | H67 | 1.095450 |
| S62 | C64 | 1.795865 |
| S62 | O63 | 1.534664 |
| C64 | H70 | 1.098400 |
| C64 | H68 | 1.098233 |
| C64 | H69 | 1.097351 |
Solvation input
| CPCM Dielectric | -0.04144968Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| N | 1.8900 |
| H | 1.2000 |
| C | 1.8500 |
| S | 2.4900 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2989.62246316 | Eh |
| Nuclear Repulsion | 5387.87555335 | Eh |
| Electronic Energy | -8377.49801651 | Eh |
| One Electron Energy | -14875.10656775 | Eh |
| Two Electron Energy | 6497.60855124 | Eh |
| Potential Energy | -5911.16994287 | Eh |
| Kinetic Energy | 2921.54747970 | Eh |
| Virial Ratio | 2.02330100 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.70985 | 22.59186 | 1.88201 |
| y | 38.30277 | -39.74976 | -1.44699 |
| z | -9.44410 | 8.68619 | -0.75790 |
| μ [Debye] | 6.33420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2989.62246316 | Eh |
| CPCM Dielectric | -0.04144968 | Eh |
| Nuclear Repulsion | 5387.87555335 | Eh |
Report data
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