GENERAL INFO

Title: /Opt C3PLi_opt_def2tzvp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319128
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C15H15LiN3
Calculation type: Geometry optimization
Method: DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C31 1.503538
C1 C4 1.503314
C1 H3 1.096364
C1 H2 1.088235
C4 N10 1.392039
C4 C5 1.381564
C5 C7 1.414999
C5 H6 1.078125
C7 C9 1.381564
C7 H8 1.078125
C9 C12 1.503314
C9 N10 1.392040
N10 H11 1.007886
C12 C15 1.503537
C12 H13 1.096364
C12 H14 1.088236
C15 N21 1.393608
C15 C16 1.381999
C16 C18 1.414636
C16 H17 1.078204
C18 C20 1.382499
C18 H19 1.078157
C20 C23 1.503542
C20 N21 1.393593
N21 H22 1.008267
C23 C26 1.503542
C23 H24 1.096390
C23 H25 1.088242
C26 N32 1.393594
C26 C27 1.382498
C27 C29 1.414636
C27 H28 1.078158
C29 C31 1.381999
C29 H30 1.078203
C31 N32 1.393609
N32 H33 1.008266

Total SCF energy

Value Units
Total Energy -752.18307097 Eh
Nuclear Repulsion 1384.72057358 Eh
Electronic Energy -2136.90364455 Eh
One Electron Energy -3769.13613057 Eh
Two Electron Energy 1632.23248602 Eh
Potential Energy -1499.85175567 Eh
Kinetic Energy 747.66868470 Eh
Virial Ratio 2.00603795

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00001
y 0.00576 0.01531 0.02106
z 0.53766 0.41820 0.95585
μ [Debye] 2.43018

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -752.18307097 Eh
Final Single Point Energy -752.19386879
Nuclear Repulsion 1384.72057358 Eh
<S^2> 0.764 (expected value: 0.75)

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