GENERAL INFO

Title: /NBO C3PLi_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319131
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C15H15LiN3
Calculation type: Single point
Method: MP2

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 C4 1.504597
C1 C31 1.504573
C1 H3 1.095465
C1 H2 1.086736
C4 N10 1.378210
C4 C5 1.373625
C5 C7 1.423701
C5 H6 1.077228
C7 C9 1.373625
C7 H8 1.077229
C9 C12 1.504597
C9 N10 1.378210
N10 H11 1.032173
C12 C15 1.504573
C12 H13 1.095465
C12 H14 1.086735
C15 N21 1.378251
C15 C16 1.373584
C16 C18 1.423730
C16 H17 1.077229
C18 C20 1.373586
C18 H19 1.077227
C20 C23 1.504573
C20 N21 1.378243
N21 H22 1.032221
C23 C26 1.504572
C23 H24 1.095481
C23 H25 1.086734
C26 N32 1.378243
C26 C27 1.373586
C27 C29 1.423730
C27 H28 1.077228
C29 C31 1.373586
C29 H30 1.077229
C31 N32 1.378249
N32 H33 1.032221
Li34 N10 2.173724
Li34 N21 2.173455
Li34 N32 2.173453

Total SCF energy

Value Units
Total Energy -747.71417059 Eh
Nuclear Repulsion 1400.31601169 Eh
Electronic Energy -2148.03018228 Eh
One Electron Energy -3793.25734430 Eh
Two Electron Energy 1645.22716202 Eh
Potential Energy -1494.70968535 Eh
Kinetic Energy 746.99551476 Eh
Virial Ratio 2.00096206
MP2 Energy -750.84730782 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00000 0.00000 0.00000
y -0.00353 0.00517 0.00164
z 0.73020 -4.45843 -3.72823
μ [Debye] 9.47640

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -747.71417059 Eh
Final Single Point Energy -750.84730782
Nuclear Repulsion 1400.31601169 Eh
<S^2> 0.751 (expected value: 0.75)
MP2 Energy -750.84730782 Eh

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