| Program: |
Orca 3.0.1 - RELEASE |
| Formula: |
H 18 N 4 Ni 1 O 3 |
| Calculation type: |
Single point |
| Method: |
DFT ( TPSSh ) |
JOB |
Atomic coordinates
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Ni1 |
N5 |
2.195875 |
| Ni1 |
N8 |
2.127740 |
| Ni1 |
O2 |
2.040685 |
| Ni1 |
N6 |
1.928273 |
| O2 |
H10 |
1.037319 |
| O2 |
H9 |
0.947857 |
| O3 |
H12 |
1.010692 |
| O3 |
H11 |
0.924726 |
| O4 |
H14 |
0.980006 |
| O4 |
H13 |
0.891085 |
| N5 |
H18 |
1.065050 |
| N5 |
H15 |
1.003086 |
| N5 |
H17 |
0.971981 |
| N6 |
H16 |
1.169579 |
| N6 |
H20 |
1.156681 |
| N6 |
H19 |
1.071600 |
| N7 |
H25 |
1.031788 |
| N7 |
H21 |
0.975546 |
| N7 |
H23 |
0.947277 |
| N8 |
H26 |
1.070850 |
| N8 |
H22 |
1.017001 |
| N8 |
H24 |
0.989681 |
Total SCF energy
|
Value |
Units |
| Total Energy |
-1963.32877536 |
Eh |
| Nuclear Repulsion |
851.69155664 |
Eh |
| Electronic Energy |
-2815.02033201 |
Eh |
| One Electron Energy |
-4386.14503064 |
Eh |
| Two Electron Energy |
1571.12469863 |
Eh |
| Potential Energy |
-3924.96229601 |
Eh |
| Kinetic Energy |
1961.63352064 |
Eh |
| Virial Ratio |
2.00086421 |
|
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.20575 |
-0.07484 |
-0.28059 |
| y |
0.01692 |
-0.32714 |
-0.31022 |
| z |
-0.18797 |
-0.07061 |
-0.25857 |
| μ [Debye] |
|
|
1.24996 |
g-matrix and ZFS
g-matrix
|
|
|
|
| 2.1063212 |
-0.0019141 |
0.0002094 |
|
| -0.0020171 |
2.0858974 |
-0.0001702 |
|
| 0.0002001 |
-0.0001514 |
2.1300879 |
|
| g(tot) X= 2.0857095 |
Y= 2.1065066 |
Z= 2.1300904 |
iso= 2.1074355 |
ZFS
|
|
|
| 3.654390 |
0.049812 |
-0.002390 |
| 0.049812 |
3.097964 |
0.014636 |
| -0.002390 |
0.014636 |
3.077060 |
|
|
|
| D= |
0.573517 |
cm-1 |
| E/D= |
0.029522 |
|
|
D |
E |
| SPIN-SPIN |
-0.02536 |
0.00826 |
Final results
|
|
|
| Total Energy |
-1963.32877536 |
Eh |
| Nuclear Repulsion |
851.69155664 |
Eh |
| <S^2> |
2.002 |
(expected value: 2) |
Report data 
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