GENERAL INFO
| Title: | /Orca TS3Aox |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217003 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H43N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Ru61 | 2.330239 |
| P1 | C17 | 1.895844 |
| P1 | C30 | 1.891465 |
| P1 | C6 | 1.853995 |
| N2 | C43 | 1.492449 |
| N2 | C54 | 1.487963 |
| N2 | C14 | 1.480416 |
| O3 | C50 | 1.162746 |
| C4 | C11 | 1.393800 |
| C4 | C9 | 1.391658 |
| C4 | H51 | 1.091800 |
| N5 | Ru61 | 2.132811 |
| N5 | C8 | 1.350495 |
| N5 | C13 | 1.349042 |
| C6 | C8 | 1.495113 |
| C6 | H53 | 1.102879 |
| C6 | H7 | 1.101138 |
| C8 | C9 | 1.395474 |
| C9 | H10 | 1.090986 |
| C11 | C13 | 1.391135 |
| C11 | H12 | 1.090843 |
| C13 | C14 | 1.495779 |
| C14 | H16 | 1.101983 |
| C14 | H15 | 1.101621 |
| C17 | C22 | 1.530109 |
| C17 | C18 | 1.528025 |
| C17 | C26 | 1.526803 |
| C18 | H20 | 1.100881 |
| C18 | H19 | 1.099528 |
| C18 | H21 | 1.097727 |
| C22 | H24 | 1.100771 |
| C22 | H25 | 1.100151 |
| C22 | H23 | 1.100091 |
| C26 | H28 | 1.101267 |
| C26 | H29 | 1.099748 |
| C26 | H27 | 1.097780 |
| C30 | C31 | 1.528775 |
| C30 | C35 | 1.528720 |
| C30 | C39 | 1.526269 |
| C31 | H33 | 1.101102 |
| C31 | H32 | 1.099730 |
| C31 | H34 | 1.098306 |
| C35 | H37 | 1.101166 |
| C35 | H36 | 1.098943 |
| C35 | H38 | 1.096499 |
| C39 | H41 | 1.100973 |
| C39 | H42 | 1.099716 |
| C39 | H40 | 1.098003 |
| C43 | C44 | 1.511900 |
| C43 | H48 | 1.099608 |
| C43 | H49 | 1.098891 |
| C44 | H47 | 1.099060 |
| C44 | H46 | 1.098495 |
| C44 | H45 | 1.098153 |
| C50 | Ru61 | 1.846772 |
| H52 | Ru61 | 1.594768 |
| C54 | C57 | 1.506456 |
| C54 | H55 | 1.104396 |
| C54 | H56 | 1.100686 |
| C57 | H58 | 1.099028 |
| C57 | H60 | 1.098534 |
| C57 | H59 | 1.097145 |
| Ru61 | H62 | 1.845091 |
| O64 | C65 | 1.367054 |
| C65 | C68 | 1.511674 |
| C65 | H66 | 1.117933 |
| C65 | H67 | 1.116113 |
| C68 | H69 | 1.100436 |
| C68 | H70 | 1.099487 |
| C68 | H71 | 1.099150 |
Solvation input
| CPCM Dielectric | -0.06505819Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
| Ru | 2.0700 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.17302139 | Eh |
| Nuclear Repulsion | 3669.69002188 | Eh |
| Electronic Energy | -5229.86304328 | Eh |
| One Electron Energy | -9439.63203581 | Eh |
| Two Electron Energy | 4209.76899253 | Eh |
| Potential Energy | -3054.64230833 | Eh |
| Kinetic Energy | 1494.46928694 | Eh |
| Virial Ratio | 2.04396459 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.11213 | 33.98431 | -2.12782 |
| y | 32.26429 | -33.36550 | -1.10122 |
| z | 32.88471 | -30.35872 | 2.52599 |
| μ [Debye] | 8.84931 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1560.17302139 | Eh |
| CPCM Dielectric | -0.06505819 | Eh |
| Nuclear Repulsion | 3669.69002188 | Eh |
| <S^2> | 0.761 | (expected value: 0.75) |
Report data
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