GENERAL INFO

Title: 2-hydroxyquinoline_H2O_2_ACN_0_c_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280362
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H12NO3
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 1.408102
C1 C2 1.374328
C1 H17 1.083186
C2 C3 1.401221
C2 H7 1.082974
C3 C4 1.403396
C3 N15 1.383822
C4 C8 1.423392
C4 C5 1.411307
C5 C6 1.370298
C5 H9 1.083664
C6 H10 1.082448
C8 C11 1.360665
C8 H13 1.084463
C11 C12 1.416831
C11 H14 1.081131
C12 N15 1.326833
C12 O24 1.309171
N15 H16 1.029017
O18 H19 0.960682
O18 H20 0.960675
O21 H23 0.961348
O21 H22 0.961348
O24 H25 0.990174

Total SCF energy

Value Units
Total Energy -626.94686937 Eh
Nuclear Repulsion 773.30211241 Eh
Electronic Energy -1400.24898178 Eh
One Electron Energy -2376.73676826 Eh
Two Electron Energy 976.48778648 Eh
Potential Energy -1253.22527634 Eh
Kinetic Energy 626.27840697 Eh
Virial Ratio 2.00106736
DLPNO-CCSD(T) CCSD Energy -629.32572694 Eh
DLPNO-CCSD(T) CCSD(T) Energy -629.43064878
T1 diagnostic 0.011641556

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.15198 2.10367 -2.04830
y -1.75584 1.56657 -0.18928
z 0.08684 -0.05211 0.03473
μ [Debye] 5.22930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -626.94686937 Eh
Final Single Point Energy -629.43064878
Nuclear Repulsion 773.30211241 Eh
DLPNO-CCSD(T) CCSD Energy -629.32572694 Eh
DLPNO-CCSD(T) CCSD(T) Energy -629.43064878

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