| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
C 30 H 24 N 6 Ru 1 |
| Calculation type: |
Single point |
| Method: |
DFT ( PBE0 D3 ) |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
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 |
-1577.89648265 |
Eh |
| Nuclear Repulsion |
4406.82594883 |
Eh |
| Electronic Energy |
-5984.72243148 |
Eh |
| One Electron Energy |
-10890.30301045 |
Eh |
| Two Electron Energy |
4905.58057897 |
Eh |
| Potential Energy |
-3079.65621846 |
Eh |
| Kinetic Energy |
1501.75973582 |
Eh |
| Virial Ratio |
2.05069835 |
|
| Dispersion correction |
-0.100307205 |
Eh |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
0.00000 |
-0.00043 |
-0.00043 |
| y |
0.00000 |
-0.00005 |
-0.00005 |
| z |
0.07508 |
-1.58415 |
-1.50908 |
| μ [Debye] |
|
|
3.83577 |
Final results
|
|
|
| Total Energy |
-1577.89648265 |
Eh |
| Nuclear Repulsion |
4406.82594883 |
Eh |
| <S^2> |
2.008 |
(expected value: 2) |
| Dispersion correction |
-0.100307205 |
Eh |
Report data 
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