| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
C 9 H 10 N 2 |
| Calculation type: |
Geometry optimization |
| Method: |
HF |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| N1 |
C8 |
1.141578 |
| C2 |
C5 |
1.404382 |
| C2 |
C3 |
1.404373 |
| C2 |
N13 |
1.370020 |
| C3 |
C4 |
1.374097 |
| C3 |
H10 |
1.067539 |
| C4 |
C7 |
1.389279 |
| C4 |
H9 |
1.071690 |
| C5 |
C6 |
1.374098 |
| C5 |
H12 |
1.067531 |
| C6 |
C7 |
1.389277 |
| C6 |
H11 |
1.071690 |
| C7 |
C8 |
1.423964 |
| N13 |
C14 |
1.461480 |
| N13 |
C18 |
1.461473 |
| C14 |
H17 |
1.085181 |
| C14 |
H16 |
1.085175 |
| C14 |
H15 |
1.079110 |
| C18 |
H19 |
1.085182 |
| C18 |
H21 |
1.085176 |
| C18 |
H20 |
1.079110 |
Total SCF energy
|
Value |
Units |
| Total Energy |
-452.94573403 |
Eh |
| Nuclear Repulsion |
538.86849110 |
Eh |
| Electronic Energy |
-991.81422514 |
Eh |
| One Electron Energy |
-1680.06594408 |
Eh |
| Two Electron Energy |
688.25171895 |
Eh |
| Potential Energy |
-904.10721288 |
Eh |
| Kinetic Energy |
451.16147884 |
Eh |
| Virial Ratio |
2.00395480 |
|
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
2.30565 |
-1.92503 |
0.38063 |
| y |
0.00209 |
-0.00178 |
0.00031 |
| z |
17.11774 |
-14.29125 |
2.82649 |
| μ [Debye] |
|
|
7.24921 |
Final results
|
|
|
| Total Energy |
-452.94573403 |
Eh |
| Nuclear Repulsion |
538.8684911 |
Eh |
Report data 
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