GENERAL INFO

Title: 2-hydroxyquinoline_H2O_2_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280363
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 1.409809
C1 C2 1.373242
C1 H17 1.083201
C2 C3 1.402399
C2 H7 1.082781
C3 C4 1.405344
C3 N15 1.381895
C4 C8 1.419802
C4 C5 1.412907
C5 C6 1.368970
C5 H9 1.083584
C6 H10 1.082470
C8 C11 1.363574
C8 H13 1.084338
C11 C12 1.410353
C11 H14 1.082228
C12 O24 1.325252
C12 N15 1.320669
N15 H16 1.044628
O18 H20 0.976547
O18 H19 0.959208
O21 H22 0.960079
O21 H23 0.959896
O24 H25 0.962938

Total SCF energy

Value Units
Total Energy -626.93860860 Eh
Nuclear Repulsion 768.43699980 Eh
Electronic Energy -1395.37560840 Eh
One Electron Energy -2366.88597629 Eh
Two Electron Energy 971.51036789 Eh
Potential Energy -1253.21096369 Eh
Kinetic Energy 626.27235508 Eh
Virial Ratio 2.00106384
DLPNO-CCSD(T) CCSD Energy -629.31740766 Eh
DLPNO-CCSD(T) CCSD(T) Energy -629.42251433
T1 diagnostic 0.011615774

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.65707 -0.68525 -1.34232
y -7.24676 6.82255 -0.42421
z -2.63505 2.18560 -0.44944
μ [Debye] 3.75615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -626.9386086 Eh
Final Single Point Energy -629.42251433
Nuclear Repulsion 768.4369998 Eh
DLPNO-CCSD(T) CCSD Energy -629.31740766 Eh
DLPNO-CCSD(T) CCSD(T) Energy -629.42251433

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