GENERAL INFO

Title: 2-hydroxyquinoline_H2O_1_ACN_1_e_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280364
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H13N2O2
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.408232
C1 C2 1.373926
C1 H17 1.083190
C2 C3 1.401598
C2 H7 1.082576
C3 C4 1.403232
C3 N15 1.382664
C4 C8 1.423549
C4 C5 1.411310
C5 C6 1.370189
C5 H9 1.083695
C6 H10 1.082474
C8 C11 1.360100
C8 H13 1.084454
C11 C12 1.417841
C11 H14 1.081151
C12 N15 1.325661
C12 O27 1.309124
N15 H16 1.031427
O18 H20 0.961253
O18 H19 0.961252
N21 C22 1.146455
C22 C23 1.458557
C23 H24 1.089849
C23 H25 1.089844
C23 H26 1.089842
O27 H28 0.988707

Total SCF energy

Value Units
Total Energy -682.86787105 Eh
Nuclear Repulsion 901.03329159 Eh
Electronic Energy -1583.90116264 Eh
One Electron Energy -2703.36111538 Eh
Two Electron Energy 1119.45995274 Eh
Potential Energy -1364.96565088 Eh
Kinetic Energy 682.09777983 Eh
Virial Ratio 2.00112900
DLPNO-CCSD(T) CCSD Energy -685.50750272 Eh
DLPNO-CCSD(T) CCSD(T) Energy -685.62828906
T1 diagnostic 0.012086703

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.43667 2.55920 -1.87747
y -4.27648 4.02320 -0.25328
z -0.16925 0.04092 -0.12833
μ [Debye] 4.82641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -682.86787105 Eh
Final Single Point Energy -685.62828906
Nuclear Repulsion 901.03329159 Eh
DLPNO-CCSD(T) CCSD Energy -685.50750272 Eh
DLPNO-CCSD(T) CCSD(T) Energy -685.62828906

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