GENERAL INFO
| Title: | /Orca 15EXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194874 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H43N2O9PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.272060 |
| Ru1 | N50 | 2.161122 |
| Ru1 | N4 | 2.131030 |
| Ru1 | C14 | 1.826719 |
| Ru1 | H51 | 1.601572 |
| P2 | C28 | 1.890317 |
| P2 | C15 | 1.889078 |
| P2 | C5 | 1.855294 |
| O3 | C14 | 1.164492 |
| N4 | C13 | 1.347539 |
| N4 | C6 | 1.341712 |
| C5 | C6 | 1.495648 |
| C5 | H52 | 1.095660 |
| C5 | H54 | 1.091319 |
| C6 | C7 | 1.388288 |
| C7 | C9 | 1.384059 |
| C7 | H8 | 1.081370 |
| C9 | C11 | 1.383491 |
| C9 | H10 | 1.081932 |
| C11 | C13 | 1.388173 |
| C11 | H12 | 1.080023 |
| C13 | C41 | 1.466419 |
| C15 | C24 | 1.528521 |
| C15 | C20 | 1.527544 |
| C15 | C16 | 1.525994 |
| C16 | H17 | 1.092096 |
| C16 | H18 | 1.090488 |
| C16 | H19 | 1.088851 |
| C20 | H21 | 1.092541 |
| C20 | H23 | 1.090060 |
| C20 | H22 | 1.085583 |
| C24 | H27 | 1.092207 |
| C24 | H25 | 1.091963 |
| C24 | H26 | 1.089865 |
| C28 | C37 | 1.530469 |
| C28 | C29 | 1.527409 |
| C28 | C33 | 1.524912 |
| C29 | H32 | 1.092211 |
| C29 | H31 | 1.088951 |
| C29 | H30 | 1.088818 |
| C33 | H34 | 1.092529 |
| C33 | H35 | 1.090736 |
| C33 | H36 | 1.088329 |
| C37 | H40 | 1.091825 |
| C37 | H39 | 1.090723 |
| C37 | H38 | 1.089773 |
| C41 | C42 | 1.388194 |
| C41 | N50 | 1.355970 |
| C42 | C44 | 1.382074 |
| C42 | H45 | 1.080545 |
| C43 | C46 | 1.381920 |
| C43 | N50 | 1.335695 |
| C43 | H47 | 1.082376 |
| C44 | C46 | 1.383712 |
| C44 | H48 | 1.081686 |
| C46 | H49 | 1.080571 |
| O53 | H55 | 0.961911 |
| O56 | H57 | 0.980696 |
| O56 | H58 | 0.977863 |
| O59 | H76 | 0.984960 |
| O59 | H60 | 0.972795 |
| O61 | H62 | 0.973349 |
| O61 | H63 | 0.972563 |
| O64 | H65 | 0.992527 |
| O64 | H66 | 0.970585 |
| O67 | H69 | 0.983509 |
| O67 | H68 | 0.977839 |
| O70 | H71 | 0.992495 |
| O70 | H72 | 0.961439 |
| O73 | H75 | 0.990634 |
| O73 | H74 | 0.961782 |
Solvation input
| CPCM Dielectric | -0.03900393Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2011.05926437 | Eh |
| Nuclear Repulsion | 4704.42852635 | Eh |
| Electronic Energy | -6715.48779072 | Eh |
| One Electron Energy | -12161.44487396 | Eh |
| Two Electron Energy | 5445.95708324 | Eh |
| Potential Energy | -3955.97758051 | Eh |
| Kinetic Energy | 1944.91831614 | Eh |
| Virial Ratio | 2.03400706 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.11431 | 36.14779 | -0.96652 |
| y | 63.76054 | -63.54667 | 0.21387 |
| z | -14.66063 | 20.59094 | 5.93031 |
| μ [Debye] | 15.28221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2011.05926437 | Eh |
| CPCM Dielectric | -0.03900393 | Eh |
| Nuclear Repulsion | 4704.42852635 | Eh |
Report data
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