GENERAL INFO
| Title: | /Orca 13EXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194877 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H57N2O11PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.251447 |
| Ru1 | O62 | 2.236251 |
| Ru1 | N6 | 2.135665 |
| Ru1 | C58 | 1.821009 |
| Ru1 | H60 | 1.610374 |
| P2 | C18 | 1.892075 |
| P2 | C31 | 1.887974 |
| P2 | C7 | 1.855012 |
| N3 | C45 | 1.505034 |
| N3 | C15 | 1.480907 |
| N3 | H44 | 1.016344 |
| O4 | C58 | 1.167813 |
| C5 | C10 | 1.385470 |
| C5 | C12 | 1.383461 |
| C5 | H59 | 1.082603 |
| N6 | C9 | 1.347319 |
| N6 | C14 | 1.338878 |
| C7 | C9 | 1.494339 |
| C7 | H61 | 1.094878 |
| C7 | H8 | 1.091107 |
| C9 | C10 | 1.385116 |
| C10 | H11 | 1.081338 |
| C12 | C14 | 1.385894 |
| C12 | H13 | 1.082419 |
| C14 | C15 | 1.497463 |
| C15 | H16 | 1.091465 |
| C15 | H17 | 1.091242 |
| C18 | C23 | 1.529356 |
| C18 | C19 | 1.528208 |
| C18 | C27 | 1.522999 |
| C19 | H21 | 1.092837 |
| C19 | H20 | 1.089950 |
| C19 | H22 | 1.089662 |
| C23 | H25 | 1.093586 |
| C23 | H24 | 1.090643 |
| C23 | H26 | 1.086043 |
| C27 | H29 | 1.093125 |
| C27 | H30 | 1.090557 |
| C27 | H28 | 1.088511 |
| C31 | C36 | 1.529330 |
| C31 | C32 | 1.528141 |
| C31 | C40 | 1.527232 |
| C32 | H34 | 1.092553 |
| C32 | H35 | 1.090681 |
| C32 | H33 | 1.087945 |
| C36 | H38 | 1.092404 |
| C36 | H37 | 1.090016 |
| C36 | H39 | 1.085619 |
| C40 | H42 | 1.092301 |
| C40 | H43 | 1.090123 |
| C40 | H41 | 1.088214 |
| C45 | C46 | 1.526405 |
| C45 | C50 | 1.519763 |
| C45 | C54 | 1.517708 |
| C46 | H47 | 1.091329 |
| C46 | H48 | 1.089567 |
| C46 | H49 | 1.089392 |
| C50 | H53 | 1.092200 |
| C50 | H52 | 1.089723 |
| C50 | H51 | 1.088504 |
| C54 | H55 | 1.091096 |
| C54 | H57 | 1.090303 |
| C54 | H56 | 1.089445 |
| O62 | C63 | 1.377335 |
| C63 | C66 | 1.515113 |
| C63 | H65 | 1.114053 |
| C63 | H64 | 1.107569 |
| C66 | O69 | 1.419714 |
| C66 | H67 | 1.101978 |
| C66 | H68 | 1.097771 |
| O69 | H70 | 0.961753 |
| O71 | H76 | 0.977905 |
| O71 | H91 | 0.962322 |
| O72 | H73 | 0.978527 |
| O72 | H74 | 0.978499 |
| O75 | H77 | 0.985027 |
| O75 | H90 | 0.962287 |
| O78 | H79 | 0.980109 |
| O78 | H80 | 0.969862 |
| O81 | H83 | 0.984853 |
| O81 | H82 | 0.972106 |
| O84 | H85 | 0.995516 |
| O84 | H86 | 0.962450 |
| O87 | H88 | 1.010399 |
| O87 | H89 | 0.970399 |
| O92 | H93 | 0.977599 |
| O92 | H94 | 0.969950 |
Solvation input
| CPCM Dielectric | -0.04126564Eh |
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 | -2246.11879486 | Eh |
| Nuclear Repulsion | 5902.81764836 | Eh |
| Electronic Energy | -8148.93644322 | Eh |
| One Electron Energy | -14874.68320215 | Eh |
| Two Electron Energy | 6725.74675894 | Eh |
| Potential Energy | -4425.36257026 | Eh |
| Kinetic Energy | 2179.24377541 | Eh |
| Virial Ratio | 2.03068726 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.92807 | -11.77354 | -3.84546 |
| y | 5.17362 | -8.89164 | -3.71802 |
| z | 133.59385 | -133.66716 | -0.07331 |
| μ [Debye] | 13.59723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2246.11879486 | Eh |
| CPCM Dielectric | -0.04126564 | Eh |
| Nuclear Repulsion | 5902.81764836 | Eh |
Report data
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