GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 30 H 24 N 6 Ru 1 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
MOLECULAR INFO
Symmetry
Rotation around the z-axis
Character Table for C2
| Charge | 0.000 |
| Multiplicity | 3 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals modified with ECP contributions |
| Pseudo Potential integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N4 | 2.067708 |
| Ru1 | N34 | 2.067708 |
| Ru1 | N3 | 2.067442 |
| Ru1 | N33 | 2.067442 |
| Ru1 | N2 | 2.067058 |
| Ru1 | N32 | 2.067058 |
| N2 | C17 | 1.356772 |
| N2 | C21 | 1.341665 |
| N3 | C23 | 1.356798 |
| N3 | C22 | 1.341764 |
| N4 | C27 | 1.356728 |
| N4 | C31 | 1.341673 |
| H5 | C18 | 1.089995 |
| H6 | C19 | 1.092099 |
| H7 | C20 | 1.091304 |
| H8 | C21 | 1.091317 |
| H9 | C24 | 1.091275 |
| H10 | C25 | 1.089935 |
| H11 | C26 | 1.092080 |
| H12 | C52 | 1.091147 |
| H13 | C28 | 1.090013 |
| H14 | C29 | 1.092065 |
| H15 | C30 | 1.091285 |
| H16 | C31 | 1.091177 |
| C17 | C47 | 1.471708 |
| C17 | C18 | 1.396592 |
| C18 | C19 | 1.389957 |
| C19 | C20 | 1.392640 |
| C20 | C21 | 1.388937 |
| C22 | C24 | 1.388979 |
| C22 | H42 | 1.091147 |
| C23 | C27 | 1.471637 |
| C23 | C25 | 1.396686 |
| C24 | C26 | 1.392645 |
| C25 | C26 | 1.390070 |
| C27 | C28 | 1.396552 |
| C28 | C29 | 1.389878 |
| C29 | C30 | 1.392580 |
| C30 | C31 | 1.388942 |
| N32 | C47 | 1.356772 |
| N32 | C51 | 1.341665 |
| N33 | C53 | 1.356798 |
| N33 | C52 | 1.341764 |
| N34 | C57 | 1.356728 |
| N34 | C61 | 1.341673 |
| H35 | C48 | 1.089995 |
| H36 | C49 | 1.092099 |
| H37 | C50 | 1.091304 |
| H38 | C51 | 1.091317 |
| H39 | C54 | 1.091275 |
| H40 | C55 | 1.089935 |
| H41 | C56 | 1.092080 |
| H43 | C58 | 1.090013 |
| H44 | C59 | 1.092065 |
| H45 | C60 | 1.091285 |
| H46 | C61 | 1.091177 |
| C47 | C48 | 1.396592 |
| C48 | C49 | 1.389957 |
| C49 | C50 | 1.392640 |
| C50 | C51 | 1.388937 |
| C52 | C54 | 1.388979 |
| C53 | C57 | 1.471637 |
| C53 | C55 | 1.396686 |
| C54 | C56 | 1.392645 |
| C55 | C56 | 1.390070 |
| C57 | C58 | 1.396552 |
| C58 | C59 | 1.389878 |
| C59 | C60 | 1.392580 |
| C60 | C61 | 1.388942 |
JOB |
SCF
Orbital specifications
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Final KS-DFT energy
| Total KS-DFT energy (B3LYP) | -1579.7183008006 |
| Total spin, S | 1.005 |
| Total spin, S(S+1) | 2.014 |
Report data
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