| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
C 8 H 12 N 8 O 2 |
| Calculation type: |
Geometry optimization |
| Method: |
DFT ( PBE0 ) |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| C1 |
C2 |
1.491434 |
| C1 |
N6 |
1.321070 |
| C1 |
N5 |
1.321070 |
| C2 |
N8 |
1.321070 |
| C2 |
N7 |
1.321070 |
| C3 |
N9 |
1.380109 |
| C3 |
N10 |
1.380109 |
| C3 |
O13 |
1.212090 |
| C4 |
N11 |
1.380109 |
| C4 |
N12 |
1.380109 |
| C4 |
O14 |
1.212090 |
| N5 |
N9 |
1.343675 |
| N6 |
N10 |
1.343675 |
| N7 |
N11 |
1.343675 |
| N8 |
N12 |
1.343675 |
| N9 |
C15 |
1.444597 |
| N10 |
C16 |
1.444597 |
| N11 |
C17 |
1.444597 |
| N12 |
C18 |
1.444597 |
| C15 |
H25 |
1.091584 |
| C15 |
H23 |
1.091584 |
| C15 |
H19 |
1.086304 |
| C16 |
H24 |
1.091584 |
| C16 |
H26 |
1.091584 |
| C16 |
H20 |
1.086304 |
| C17 |
H27 |
1.091584 |
| C17 |
H29 |
1.091584 |
| C17 |
H21 |
1.086304 |
| C18 |
H30 |
1.091584 |
| C18 |
H28 |
1.091583 |
| C18 |
H22 |
1.086304 |
Total SCF energy
|
Value |
Units |
| Total Energy |
-899.75973603 |
Eh |
| Nuclear Repulsion |
1350.99387681 |
Eh |
| Electronic Energy |
-2250.75361284 |
Eh |
| One Electron Energy |
-3907.69590325 |
Eh |
| Two Electron Energy |
1656.94229041 |
Eh |
| Potential Energy |
-1795.53489285 |
Eh |
| Kinetic Energy |
895.77515682 |
Eh |
| Virial Ratio |
2.00444819 |
|
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
0.00000 |
-0.00000 |
0.00000 |
| y |
-0.00000 |
0.00000 |
0.00000 |
| z |
-0.00000 |
0.00000 |
0.00000 |
| μ [Debye] |
|
|
0.00000 |
Final results
|
|
|
| Total Energy |
-899.75973603 |
Eh |
| Nuclear Repulsion |
1350.99387681 |
Eh |
| <S^2> |
2.04 |
(expected value: 2) |
Report data 
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