| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
C 12 H 30 Fe 1 N 6 |
| Calculation type: |
Geometry optimization |
| Method: |
DFT ( B3LYP* ) |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Fe1 |
N4 |
2.081045 |
| Fe1 |
N28 |
2.081043 |
| Fe1 |
N2 |
2.075240 |
| Fe1 |
N26 |
2.075239 |
| Fe1 |
N27 |
2.073072 |
| Fe1 |
N3 |
2.073072 |
| N2 |
C5 |
1.500996 |
| N2 |
C9 |
1.488504 |
| N2 |
H19 |
1.023100 |
| N3 |
C10 |
1.501486 |
| N3 |
C8 |
1.489548 |
| N3 |
H14 |
1.023313 |
| N4 |
C7 |
1.500608 |
| N4 |
C6 |
1.488144 |
| N4 |
H22 |
1.023784 |
| C5 |
C6 |
1.527467 |
| C5 |
H11 |
1.103293 |
| C5 |
H16 |
1.101425 |
| C6 |
H21 |
1.106202 |
| C6 |
H15 |
1.103279 |
| C7 |
C8 |
1.524149 |
| C7 |
H18 |
1.103264 |
| C7 |
H24 |
1.101575 |
| C8 |
H13 |
1.106700 |
| C8 |
H12 |
1.103814 |
| C9 |
C10 |
1.527652 |
| C9 |
H23 |
1.106678 |
| C9 |
H25 |
1.103783 |
| C10 |
H17 |
1.103329 |
| C10 |
H20 |
1.101399 |
| N26 |
C29 |
1.500996 |
| N26 |
C30 |
1.488504 |
| N26 |
H31 |
1.023101 |
| N27 |
C33 |
1.501485 |
| N27 |
C32 |
1.489549 |
| N27 |
H34 |
1.023314 |
| N28 |
C36 |
1.500609 |
| N28 |
C35 |
1.488144 |
| N28 |
H37 |
1.023784 |
| C29 |
C35 |
1.527468 |
| C29 |
H38 |
1.103293 |
| C29 |
H39 |
1.101425 |
| C30 |
C33 |
1.527651 |
| C30 |
H40 |
1.106677 |
| C30 |
H41 |
1.103783 |
| C32 |
C36 |
1.524148 |
| C32 |
H43 |
1.106700 |
| C32 |
H42 |
1.103813 |
| C33 |
H44 |
1.103330 |
| C33 |
H45 |
1.101401 |
| C35 |
H47 |
1.106202 |
| C35 |
H46 |
1.103279 |
| C36 |
H48 |
1.103263 |
| C36 |
H49 |
1.101574 |
Total SCF energy
|
Value |
Units |
| Total Energy |
-2065.09911441 |
Eh |
| Nuclear Repulsion |
2364.51483764 |
Eh |
| Electronic Energy |
-4429.61395205 |
Eh |
| One Electron Energy |
-7497.40480585 |
Eh |
| Two Electron Energy |
3067.79085380 |
Eh |
| Potential Energy |
-4119.50308417 |
Eh |
| Kinetic Energy |
2054.40396975 |
Eh |
| Virial Ratio |
2.00520596 |
|
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
0.00000 |
0.00000 |
0.00000 |
| y |
0.00001 |
-0.00001 |
0.00000 |
| z |
-0.22405 |
0.21862 |
-0.00544 |
| μ [Debye] |
|
|
0.01382 |
Final results
|
|
|
| Total Energy |
-2065.09911441 |
Eh |
| Nuclear Repulsion |
2364.51483764 |
Eh |
Report data 
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