GENERAL INFO
| Title: | C19 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200532 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C42H38ClN4OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C16 | 1.402979 |
| C1 | C15 | 1.385719 |
| C1 | H20 | 1.091250 |
| Ru2 | N17 | 2.168219 |
| Ru2 | N8 | 2.149671 |
| Ru2 | C25 | 2.026941 |
| Ru2 | C33 | 1.824984 |
| Ru2 | H31 | 1.618526 |
| C3 | C13 | 1.467511 |
| C3 | C4 | 1.400056 |
| C3 | N8 | 1.356951 |
| C4 | C5 | 1.386791 |
| C4 | H9 | 1.089818 |
| C5 | C6 | 1.394833 |
| C5 | H10 | 1.091418 |
| C6 | C7 | 1.386420 |
| C6 | H11 | 1.090571 |
| C7 | N8 | 1.344856 |
| C7 | H12 | 1.091861 |
| C13 | C14 | 1.394676 |
| C13 | N17 | 1.361243 |
| C14 | C15 | 1.390471 |
| C14 | H18 | 1.089332 |
| C15 | H19 | 1.091390 |
| C16 | C21 | 1.486348 |
| C16 | N17 | 1.344915 |
| C21 | N24 | 1.449777 |
| C21 | H23 | 1.131488 |
| C21 | H22 | 1.098118 |
| N24 | C26 | 1.382787 |
| N24 | C25 | 1.365177 |
| C25 | N28 | 1.371643 |
| C26 | C27 | 1.353483 |
| C26 | H30 | 1.085687 |
| C27 | N28 | 1.385131 |
| C27 | H29 | 1.085671 |
| N28 | C35 | 1.431128 |
| P32 | C66 | 1.837743 |
| P32 | C55 | 1.836846 |
| P32 | C77 | 1.832527 |
| C33 | O34 | 1.169646 |
| C35 | C37 | 1.405339 |
| C35 | C36 | 1.403996 |
| C36 | C47 | 1.493596 |
| C36 | C38 | 1.398206 |
| C37 | C43 | 1.492741 |
| C37 | C39 | 1.398074 |
| C38 | C40 | 1.399614 |
| C38 | H41 | 1.095040 |
| C39 | C40 | 1.398924 |
| C39 | H42 | 1.094663 |
| C40 | C51 | 1.495464 |
| C43 | H44 | 1.102972 |
| C43 | H46 | 1.099236 |
| C43 | H45 | 1.097532 |
| C47 | H48 | 1.102704 |
| C47 | H50 | 1.098421 |
| C47 | H49 | 1.098351 |
| C51 | H54 | 1.101905 |
| C51 | H53 | 1.098482 |
| C51 | H52 | 1.098154 |
| C55 | C57 | 1.404955 |
| C55 | C56 | 1.403070 |
| C56 | C58 | 1.394372 |
| C56 | H61 | 1.092899 |
| C57 | C59 | 1.393259 |
| C57 | H62 | 1.094560 |
| C58 | C60 | 1.394624 |
| C58 | H63 | 1.092867 |
| C59 | C60 | 1.395037 |
| C59 | H64 | 1.093136 |
| C60 | H65 | 1.092637 |
| C66 | C67 | 1.402835 |
| C66 | C68 | 1.402100 |
| C67 | C69 | 1.392999 |
| C67 | H72 | 1.091821 |
| C68 | C70 | 1.394559 |
| C68 | H73 | 1.093054 |
| C69 | C71 | 1.395097 |
| C69 | H74 | 1.093134 |
| C70 | C71 | 1.394742 |
| C70 | H75 | 1.092763 |
| C71 | H76 | 1.092530 |
| C77 | C79 | 1.402356 |
| C77 | C78 | 1.402231 |
| C78 | C80 | 1.394628 |
| C78 | H83 | 1.092746 |
| C79 | C81 | 1.393293 |
| C79 | H84 | 1.092723 |
| C80 | C82 | 1.394999 |
| C80 | H85 | 1.092742 |
| C81 | C82 | 1.394919 |
| C81 | H86 | 1.093073 |
| C82 | H87 | 1.092633 |
Solvation input
| CPCM Dielectric | -0.07516800Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Ru | 2.0700 |
| N | 1.8900 |
| H | 1.2000 |
| P | 2.1200 |
| O | 2.2940 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2814.18581553 | Eh |
| Nuclear Repulsion | 7823.00490248 | Eh |
| Electronic Energy | -10637.19071801 | Eh |
| One Electron Energy | -19463.36476747 | Eh |
| Two Electron Energy | 8826.17404946 | Eh |
| Potential Energy | -5559.29245684 | Eh |
| Kinetic Energy | 2745.10664131 | Eh |
| Virial Ratio | 2.02516448 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.93220 | 16.81044 | 4.87825 |
| y | 66.21038 | -59.01550 | 7.19488 |
| z | -61.90934 | 59.93165 | -1.97769 |
| μ [Debye] | 22.65979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2814.18581553 | Eh |
| CPCM Dielectric | -0.075168 | Eh |
| Nuclear Repulsion | 7823.00490248 | Eh |
Report data
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