GENERAL INFO

Title: 2-hydroxyquinoline_H2O_1_ACN_1_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280367
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 1.409945
C1 C2 1.373088
C1 H17 1.083206
C2 C3 1.402733
C2 H7 1.082814
C3 C4 1.405399
C3 N15 1.381578
C4 C8 1.419839
C4 C5 1.412912
C5 C6 1.368924
C5 H9 1.083620
C6 H10 1.082500
C8 C11 1.363371
C8 H13 1.084360
C11 C12 1.410864
C11 H14 1.082246
C12 O27 1.325275
C12 N15 1.320055
N15 H16 1.048495
O18 H20 0.978333
O18 H19 0.959241
N21 C22 1.146176
C22 C23 1.459017
C23 H26 1.089843
C23 H25 1.089805
C23 H24 1.089798
O27 H28 0.962795

Total SCF energy

Value Units
Total Energy -682.85873550 Eh
Nuclear Repulsion 886.74848098 Eh
Electronic Energy -1569.60721647 Eh
One Electron Energy -2674.63715696 Eh
Two Electron Energy 1105.02994049 Eh
Potential Energy -1364.94465720 Eh
Kinetic Energy 682.08592171 Eh
Virial Ratio 2.00113302
DLPNO-CCSD(T) CCSD Energy -685.49838298 Eh
DLPNO-CCSD(T) CCSD(T) Energy -685.6193955
T1 diagnostic 0.012088591

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.98268 -0.26574 -1.24843
y -9.19146 8.92867 -0.26279
z 0.64980 -1.08603 -0.43623
μ [Debye] 3.42711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -682.8587355 Eh
Final Single Point Energy -685.61939549
Nuclear Repulsion 886.74848098 Eh
DLPNO-CCSD(T) CCSD Energy -685.49838298 Eh
DLPNO-CCSD(T) CCSD(T) Energy -685.6193955

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