GENERAL INFO
| Title: | /Orca 1+ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217025 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H36ClN2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.475102 |
| Ru1 | P4 | 2.352195 |
| Ru1 | N6 | 2.279298 |
| Ru1 | N7 | 2.144861 |
| Ru1 | C22 | 1.850513 |
| Ru1 | H2 | 1.597106 |
| P4 | C23 | 1.899735 |
| P4 | C36 | 1.887151 |
| P4 | C8 | 1.841660 |
| O5 | C22 | 1.158458 |
| N6 | C56 | 1.492910 |
| N6 | C49 | 1.491947 |
| N6 | C19 | 1.490403 |
| N7 | C11 | 1.348781 |
| N7 | C18 | 1.346471 |
| C8 | C11 | 1.495933 |
| C8 | H9 | 1.104699 |
| C8 | H10 | 1.100490 |
| C11 | C12 | 1.394046 |
| C12 | C14 | 1.392135 |
| C12 | H13 | 1.090676 |
| C14 | C16 | 1.392703 |
| C14 | H15 | 1.091648 |
| C16 | C18 | 1.391516 |
| C16 | H17 | 1.090863 |
| C18 | C19 | 1.496540 |
| C19 | H21 | 1.102221 |
| C19 | H20 | 1.100762 |
| C23 | C32 | 1.529369 |
| C23 | C24 | 1.526447 |
| C23 | C28 | 1.526381 |
| C24 | H25 | 1.100535 |
| C24 | H26 | 1.099159 |
| C24 | H27 | 1.098009 |
| C28 | H29 | 1.101282 |
| C28 | H31 | 1.099868 |
| C28 | H30 | 1.097606 |
| C32 | H35 | 1.100495 |
| C32 | H33 | 1.099704 |
| C32 | H34 | 1.099199 |
| C36 | C41 | 1.530370 |
| C36 | C45 | 1.528940 |
| C36 | C37 | 1.527390 |
| C37 | H40 | 1.100312 |
| C37 | H39 | 1.099980 |
| C37 | H38 | 1.098016 |
| C41 | H42 | 1.100443 |
| C41 | H43 | 1.099131 |
| C41 | H44 | 1.095247 |
| C45 | H47 | 1.100559 |
| C45 | H48 | 1.100497 |
| C45 | H46 | 1.098198 |
| C49 | C52 | 1.505035 |
| C49 | H51 | 1.104342 |
| C49 | H50 | 1.100685 |
| C52 | H55 | 1.100113 |
| C52 | H53 | 1.098463 |
| C52 | H54 | 1.097929 |
| C56 | C59 | 1.510351 |
| C56 | H57 | 1.098792 |
| C56 | H58 | 1.098588 |
| C59 | H62 | 1.098880 |
| C59 | H60 | 1.098859 |
| C59 | H61 | 1.097876 |
Solvation input
| CPCM Dielectric | -0.07447767Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| Cl | 2.3800 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.85455873 | Eh |
| Nuclear Repulsion | 3424.89209804 | Eh |
| Electronic Energy | -5289.74665678 | Eh |
| One Electron Energy | -9376.33818384 | Eh |
| Two Electron Energy | 4086.59152706 | Eh |
| Potential Energy | -3663.64838838 | Eh |
| Kinetic Energy | 1798.79382964 | Eh |
| Virial Ratio | 2.03672501 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.13163 | -10.81454 | 0.31710 |
| y | -19.49153 | 20.67673 | 1.18520 |
| z | -54.96110 | 50.81504 | -4.14606 |
| μ [Debye] | 10.99017 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1864.85455873 | Eh |
| CPCM Dielectric | -0.07447767 | Eh |
| Nuclear Repulsion | 3424.89209804 | Eh |
| <S^2> | 0.755 | (expected value: 0.75) |
Report data
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