GENERAL INFO
| Title: | /Orca TS4BEXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194839 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H55N2O11PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.278918 |
| Ru1 | P2 | 2.274413 |
| Ru1 | N6 | 2.139980 |
| Ru1 | H64 | 1.843255 |
| Ru1 | C58 | 1.824062 |
| Ru1 | H60 | 1.632836 |
| P2 | C18 | 1.896158 |
| P2 | C31 | 1.895243 |
| P2 | C7 | 1.853621 |
| N3 | C45 | 1.510964 |
| N3 | C15 | 1.476649 |
| N3 | H44 | 1.024150 |
| O4 | C58 | 1.169427 |
| C5 | C12 | 1.385635 |
| C5 | C10 | 1.385316 |
| C5 | H59 | 1.082281 |
| N6 | C9 | 1.344375 |
| N6 | C14 | 1.341460 |
| C7 | C9 | 1.493248 |
| C7 | H61 | 1.094535 |
| C7 | H8 | 1.090049 |
| C9 | C10 | 1.387039 |
| C10 | H11 | 1.081448 |
| C12 | C14 | 1.385235 |
| C12 | H13 | 1.081518 |
| C14 | C15 | 1.494109 |
| C15 | H16 | 1.094872 |
| C15 | H17 | 1.091319 |
| C18 | C23 | 1.527911 |
| C18 | C19 | 1.527507 |
| C18 | C27 | 1.523983 |
| C19 | H20 | 1.092519 |
| C19 | H22 | 1.090143 |
| C19 | H21 | 1.089377 |
| C23 | H25 | 1.092388 |
| C23 | H24 | 1.090602 |
| C23 | H26 | 1.086828 |
| C27 | H29 | 1.093000 |
| C27 | H30 | 1.090337 |
| C27 | H28 | 1.088044 |
| C31 | C36 | 1.529686 |
| C31 | C32 | 1.528416 |
| C31 | C40 | 1.526918 |
| C32 | H34 | 1.092391 |
| C32 | H35 | 1.091105 |
| C32 | H33 | 1.087583 |
| C36 | H38 | 1.092355 |
| C36 | H37 | 1.089811 |
| C36 | H39 | 1.084788 |
| C40 | H42 | 1.092307 |
| C40 | H43 | 1.090143 |
| C40 | H41 | 1.088421 |
| C45 | C46 | 1.526868 |
| C45 | C50 | 1.520069 |
| C45 | C54 | 1.517878 |
| C46 | H47 | 1.090164 |
| C46 | H49 | 1.089717 |
| C46 | H48 | 1.089424 |
| C50 | H53 | 1.092183 |
| C50 | H52 | 1.089301 |
| C50 | H51 | 1.088582 |
| C54 | H55 | 1.090742 |
| C54 | H56 | 1.090248 |
| C54 | H57 | 1.088919 |
| O62 | C63 | 1.259270 |
| C63 | C65 | 1.513391 |
| C63 | O70 | 1.348438 |
| C65 | O68 | 1.399088 |
| C65 | H66 | 1.096239 |
| C65 | H67 | 1.095486 |
| O68 | H69 | 0.976405 |
| O70 | H71 | 0.982601 |
| O72 | H73 | 0.984426 |
| O72 | H90 | 0.963296 |
| O74 | H76 | 0.979262 |
| O74 | H75 | 0.973801 |
| H77 | O92 | 0.972882 |
| H78 | O92 | 0.975144 |
| O79 | H81 | 0.973178 |
| O79 | H80 | 0.972758 |
| O82 | H84 | 0.981702 |
| O82 | H83 | 0.972602 |
| O85 | H86 | 0.990555 |
| O85 | H87 | 0.962031 |
| O88 | H89 | 0.991919 |
| O88 | H91 | 0.964125 |
Solvation input
| CPCM Dielectric | -0.02903840Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2244.90227254 | Eh |
| Nuclear Repulsion | 5888.73326970 | Eh |
| Electronic Energy | -8133.63554224 | Eh |
| One Electron Energy | -14843.84991984 | Eh |
| Two Electron Energy | 6710.21437760 | Eh |
| Potential Energy | -4422.90060037 | Eh |
| Kinetic Energy | 2177.99832783 | Eh |
| Virial Ratio | 2.03071809 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.77468 | -57.52106 | -1.74637 |
| y | -27.77519 | 30.97693 | 3.20174 |
| z | 85.25308 | -83.98897 | 1.26411 |
| μ [Debye] | 9.81112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2244.90227254 | Eh |
| CPCM Dielectric | -0.0290384 | Eh |
| Nuclear Repulsion | 5888.7332697 | Eh |
Report data
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