GENERAL INFO

Title: /Opt C3PLi_opt_matzvp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319999
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 1.504272
C1 C4 1.503734
C1 H3 1.097050
C1 H2 1.087759
C4 N10 1.378690
C4 C5 1.373605
C5 C7 1.424035
C5 H6 1.078206
C7 C9 1.373608
C7 H8 1.078206
C9 C12 1.503737
C9 N10 1.378680
N10 H11 1.034365
C12 C15 1.504282
C12 H13 1.097054
C12 H14 1.087757
C15 N21 1.377722
C15 C16 1.374778
C16 C18 1.423299
C16 H17 1.078161
C18 C20 1.374868
C18 H19 1.078161
C20 C23 1.504553
C20 N21 1.377716
N21 H22 1.032992
C23 C26 1.504562
C23 H24 1.096602
C23 H25 1.087805
C26 N32 1.377700
C26 C27 1.374869
C27 C29 1.423297
C27 H28 1.078162
C29 C31 1.374772
C29 H30 1.078160
C31 N32 1.377692
N32 H33 1.032961
Li34 N10 2.185210
Li34 N32 2.178456
Li34 N21 2.177634

Total SCF energy

Value Units
Total Energy -752.18537669 Eh
Nuclear Repulsion 1384.72057358 Eh
Electronic Energy -2136.90595027 Eh
One Electron Energy -3768.87245106 Eh
Two Electron Energy 1631.96650078 Eh
Potential Energy -1499.82274671 Eh
Kinetic Energy 747.63737002 Eh
Virial Ratio 2.00608317

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00051 0.00077 0.00026
y 0.11907 -0.18673 -0.06766
z 0.76862 -2.39605 -1.62743
μ [Debye] 4.14017

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -752.18537669 Eh
Final Single Point Energy -752.20014686
Nuclear Repulsion 1384.72057358 Eh
<S^2> 0.752 (expected value: 0.75)

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