GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 30 H 24 N 6 Ru 1 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 D3 Grid 4 FinalGrid 6 ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N6 | 2.067708 |
| Ru1 | N7 | 2.067708 |
| Ru1 | N4 | 2.067442 |
| Ru1 | N5 | 2.067442 |
| Ru1 | N2 | 2.067057 |
| Ru1 | N3 | 2.067057 |
| N2 | C32 | 1.356771 |
| N2 | C40 | 1.341665 |
| N3 | C33 | 1.356771 |
| N3 | C41 | 1.341665 |
| N4 | C44 | 1.356798 |
| N4 | C42 | 1.341764 |
| N5 | C45 | 1.356798 |
| N5 | C43 | 1.341764 |
| N6 | C52 | 1.356728 |
| N6 | C60 | 1.341673 |
| N7 | C53 | 1.356728 |
| N7 | C61 | 1.341673 |
| H8 | C34 | 1.089995 |
| H9 | C35 | 1.089995 |
| H10 | C36 | 1.092099 |
| H11 | C37 | 1.092099 |
| H12 | C38 | 1.091304 |
| H13 | C39 | 1.091304 |
| H14 | C40 | 1.091317 |
| H15 | C41 | 1.091317 |
| H16 | C46 | 1.091276 |
| H17 | C47 | 1.091276 |
| H18 | C48 | 1.089935 |
| H19 | C49 | 1.089935 |
| H20 | C50 | 1.092080 |
| H21 | C51 | 1.092080 |
| H22 | C43 | 1.091147 |
| H23 | C42 | 1.091147 |
| H24 | C54 | 1.090014 |
| H25 | C55 | 1.090014 |
| H26 | C56 | 1.092065 |
| H27 | C57 | 1.092065 |
| H28 | C58 | 1.091284 |
| H29 | C59 | 1.091284 |
| H30 | C60 | 1.091178 |
| H31 | C61 | 1.091178 |
| C32 | C33 | 1.471708 |
| C32 | C34 | 1.396592 |
| C33 | C35 | 1.396592 |
| C34 | C36 | 1.389957 |
| C35 | C37 | 1.389957 |
| C36 | C38 | 1.392639 |
| C37 | C39 | 1.392639 |
| C38 | C40 | 1.388937 |
| C39 | C41 | 1.388937 |
| C42 | C46 | 1.388979 |
| C43 | C47 | 1.388979 |
| C44 | C52 | 1.471637 |
| C44 | C48 | 1.396686 |
| C45 | C53 | 1.471637 |
| C45 | C49 | 1.396686 |
| C46 | C50 | 1.392645 |
| C47 | C51 | 1.392645 |
| C48 | C50 | 1.390071 |
| C49 | C51 | 1.390071 |
| C52 | C54 | 1.396551 |
| C53 | C55 | 1.396551 |
| C54 | C56 | 1.389878 |
| C55 | C57 | 1.389878 |
| C56 | C58 | 1.392581 |
| C57 | C59 | 1.392581 |
| C58 | C60 | 1.388941 |
| C59 | C61 | 1.388941 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1577.89543402 | Eh |
| Nuclear Repulsion | 4406.82594883 | Eh |
| Electronic Energy | -5984.72138285 | Eh |
| One Electron Energy | -10890.28976292 | Eh |
| Two Electron Energy | 4905.56838007 | Eh |
| Potential Energy | -3079.64901080 | Eh |
| Kinetic Energy | 1501.75357678 | Eh |
| Virial Ratio | 2.05070196 | |
| Dispersion correction | -0.100307205 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | 0.00004 | 0.00004 |
| y | 0.00000 | 0.00001 | 0.00001 |
| z | 0.07508 | -1.58987 | -1.51479 |
| μ [Debye] | 3.85029 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1577.89543402 | Eh |
| Nuclear Repulsion | 4406.82594883 | Eh |
| <S^2> | 2.008 | (expected value: 2) |
| Dispersion correction | -0.100307205 | Eh |
Report data
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