GENERAL INFO
| Title: | /Orca TS1AEXP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194863 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H59N2O11PRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P2 | 2.306875 |
| Ru1 | N3 | 2.213379 |
| Ru1 | N6 | 2.140328 |
| Ru1 | H61 | 1.903764 |
| Ru1 | H62 | 1.900507 |
| Ru1 | C58 | 1.835301 |
| Ru1 | H60 | 1.597292 |
| P2 | C18 | 1.891944 |
| P2 | C31 | 1.885435 |
| P2 | C7 | 1.854724 |
| N3 | C45 | 1.489483 |
| N3 | C15 | 1.466098 |
| N3 | H44 | 1.373184 |
| O4 | C58 | 1.162090 |
| C5 | C10 | 1.385769 |
| C5 | C12 | 1.385258 |
| C5 | H59 | 1.082525 |
| N6 | C9 | 1.343232 |
| N6 | C14 | 1.340939 |
| C7 | C9 | 1.493994 |
| C7 | H63 | 1.094747 |
| C7 | H8 | 1.091250 |
| C9 | C10 | 1.386626 |
| C10 | H11 | 1.081457 |
| C12 | C14 | 1.385202 |
| C12 | H13 | 1.081771 |
| C14 | C15 | 1.500216 |
| C15 | H17 | 1.099883 |
| C15 | H16 | 1.094318 |
| C18 | C23 | 1.531649 |
| C18 | C19 | 1.527624 |
| C18 | C27 | 1.524592 |
| C19 | H21 | 1.092135 |
| C19 | H20 | 1.090649 |
| C19 | H22 | 1.088451 |
| C23 | H25 | 1.091745 |
| C23 | H26 | 1.090739 |
| C23 | H24 | 1.090287 |
| C27 | H29 | 1.092689 |
| C27 | H30 | 1.090441 |
| C27 | H28 | 1.088465 |
| C31 | C32 | 1.529042 |
| C31 | C36 | 1.528642 |
| C31 | C40 | 1.527062 |
| C32 | H34 | 1.092138 |
| C32 | H35 | 1.090652 |
| C32 | H33 | 1.087892 |
| C36 | H38 | 1.092274 |
| C36 | H37 | 1.089843 |
| C36 | H39 | 1.085797 |
| C40 | H42 | 1.091911 |
| C40 | H43 | 1.091362 |
| C40 | H41 | 1.089035 |
| H44 | O64 | 1.158042 |
| C45 | C46 | 1.532664 |
| C45 | C54 | 1.525809 |
| C45 | C50 | 1.523032 |
| C46 | H48 | 1.090737 |
| C46 | H47 | 1.090625 |
| C46 | H49 | 1.090464 |
| C50 | H53 | 1.090952 |
| C50 | H52 | 1.090744 |
| C50 | H51 | 1.089014 |
| C54 | H55 | 1.091915 |
| C54 | H57 | 1.091441 |
| C54 | H56 | 1.091421 |
| O64 | C65 | 1.393763 |
| C65 | C68 | 1.515727 |
| C65 | H66 | 1.105833 |
| C65 | H67 | 1.102718 |
| C68 | O71 | 1.419972 |
| C68 | H70 | 1.098280 |
| C68 | H69 | 1.092391 |
| O71 | H72 | 0.964107 |
| O73 | H74 | 0.992137 |
| O73 | H75 | 0.976067 |
| O76 | H77 | 0.975261 |
| O76 | H93 | 0.974205 |
| O78 | H79 | 0.973051 |
| O78 | H80 | 0.972199 |
| O81 | H82 | 0.981326 |
| O81 | H83 | 0.973178 |
| O84 | H86 | 0.981331 |
| O84 | H85 | 0.973814 |
| O87 | H88 | 0.991517 |
| O87 | H89 | 0.962171 |
| O90 | H92 | 0.989038 |
| O90 | H91 | 0.961978 |
| H94 | O95 | 0.992703 |
| O95 | H96 | 0.961849 |
Solvation input
| CPCM Dielectric | -0.03619024Eh |
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 | -2247.26255746 | Eh |
| Nuclear Repulsion | 5804.08344020 | Eh |
| Electronic Energy | -8051.34599765 | Eh |
| One Electron Energy | -14678.43931032 | Eh |
| Two Electron Energy | 6627.09331266 | Eh |
| Potential Energy | -4427.57254360 | Eh |
| Kinetic Energy | 2180.30998614 | Eh |
| Virial Ratio | 2.03070782 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 97.23829 | -99.86192 | -2.62363 |
| y | -7.07963 | 10.48021 | 3.40058 |
| z | 15.20655 | -11.49528 | 3.71127 |
| μ [Debye] | 14.42813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2247.26255746 | Eh |
| Final Single Point Energy | -2247.26255746 | |
| CPCM Dielectric | -0.03619024 | Eh |
| Nuclear Repulsion | 5804.0834402 | Eh |
Report data
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