GENERAL INFO
| Title: | /Orca 4EXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194890 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H53N2O9PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N3 | 2.294367 |
| Ru1 | P2 | 2.254991 |
| Ru1 | N6 | 2.141288 |
| Ru1 | C58 | 1.810356 |
| Ru1 | H60 | 1.723266 |
| Ru1 | H62 | 1.692768 |
| P2 | C18 | 1.898441 |
| P2 | C31 | 1.892189 |
| P2 | C7 | 1.855859 |
| N3 | C45 | 1.504995 |
| N3 | C15 | 1.477804 |
| N3 | H44 | 1.020825 |
| O4 | C58 | 1.175794 |
| C5 | C12 | 1.385226 |
| C5 | C10 | 1.385168 |
| C5 | H59 | 1.082280 |
| N6 | C9 | 1.344530 |
| N6 | C14 | 1.340243 |
| C7 | C9 | 1.493295 |
| C7 | H61 | 1.094843 |
| C7 | H8 | 1.091690 |
| C9 | C10 | 1.387053 |
| C10 | H11 | 1.081541 |
| C12 | C14 | 1.384673 |
| C12 | H13 | 1.081843 |
| C14 | C15 | 1.495105 |
| C15 | H17 | 1.095371 |
| C15 | H16 | 1.091833 |
| C18 | C23 | 1.531420 |
| C18 | C19 | 1.528059 |
| C18 | C27 | 1.524505 |
| C19 | H21 | 1.092405 |
| C19 | H20 | 1.090078 |
| C19 | H22 | 1.088371 |
| C23 | H25 | 1.092015 |
| C23 | H24 | 1.091003 |
| C23 | H26 | 1.089765 |
| C27 | H29 | 1.092997 |
| C27 | H30 | 1.090823 |
| C27 | H28 | 1.088223 |
| C31 | C36 | 1.529001 |
| C31 | C32 | 1.527787 |
| C31 | C40 | 1.526986 |
| C32 | H34 | 1.092635 |
| C32 | H35 | 1.090263 |
| C32 | H33 | 1.088299 |
| C36 | H38 | 1.092553 |
| C36 | H37 | 1.089849 |
| C36 | H39 | 1.085783 |
| C40 | H42 | 1.092268 |
| C40 | H43 | 1.090640 |
| C40 | H41 | 1.088379 |
| C45 | C46 | 1.527318 |
| C45 | C50 | 1.519931 |
| C45 | C54 | 1.517508 |
| C46 | H47 | 1.091082 |
| C46 | H48 | 1.089758 |
| C46 | H49 | 1.089636 |
| C50 | H53 | 1.092403 |
| C50 | H52 | 1.089857 |
| C50 | H51 | 1.088792 |
| C54 | H55 | 1.091270 |
| C54 | H57 | 1.090554 |
| C54 | H56 | 1.089638 |
| O63 | H68 | 0.980315 |
| O63 | H83 | 0.965402 |
| O64 | H65 | 0.992828 |
| O64 | H66 | 0.961961 |
| O67 | H82 | 0.974366 |
| O67 | H69 | 0.972385 |
| O70 | H72 | 0.974099 |
| O70 | H71 | 0.973732 |
| O73 | H74 | 0.986661 |
| O73 | H75 | 0.974686 |
| O76 | H77 | 0.986386 |
| O76 | H78 | 0.962228 |
| O79 | H81 | 0.988440 |
| O79 | H80 | 0.962602 |
| O84 | H86 | 0.976846 |
| O84 | H85 | 0.974496 |
Solvation input
| CPCM Dielectric | -0.03072947Eh |
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 | -2017.00151662 | Eh |
| Nuclear Repulsion | 4883.38886858 | Eh |
| Electronic Energy | -6900.39038520 | Eh |
| One Electron Energy | -12526.05960561 | Eh |
| Two Electron Energy | 5625.66922041 | Eh |
| Potential Energy | -3967.65322271 | Eh |
| Kinetic Energy | 1950.65170609 | Eh |
| Virial Ratio | 2.03401418 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 66.47735 | -69.02729 | -2.54994 |
| y | -23.82310 | 24.46760 | 0.64450 |
| z | 30.34415 | -26.64643 | 3.69773 |
| μ [Debye] | 11.53392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2017.00151662 | Eh |
| CPCM Dielectric | -0.03072947 | Eh |
| Nuclear Repulsion | 4883.38886858 | Eh |
Report data
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