GENERAL INFO

Title: 2-hydroxyquinoline_H2O_1_ACN_0_b_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280368
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H10NO2
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 1.409413
C1 C2 1.373732
C1 H17 1.083170
C2 C3 1.401340
C2 H7 1.082927
C3 C4 1.405283
C3 N15 1.382944
C4 C8 1.419777
C4 C5 1.412787
C5 C6 1.369199
C5 H9 1.083545
C6 H10 1.082415
C8 C11 1.364227
C8 H13 1.084358
C11 C12 1.409053
C11 H14 1.082151
C12 O18 1.323652
C12 N15 1.322977
N15 H16 1.032564
O18 H19 0.963303
O20 H22 0.960922
O20 H21 0.960920

Total SCF energy

Value Units
Total Energy -550.86210802 Eh
Nuclear Repulsion 671.56199061 Eh
Electronic Energy -1222.42409863 Eh
One Electron Energy -2068.71799325 Eh
Two Electron Energy 846.29389463 Eh
Potential Energy -1101.12860827 Eh
Kinetic Energy 550.26650026 Eh
Virial Ratio 2.00108240
DLPNO-CCSD(T) CCSD Energy -552.96976806 Eh
DLPNO-CCSD(T) CCSD(T) Energy -553.06693852
T1 diagnostic 0.012078334

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.33660 -1.01103 -1.34763
y 3.10120 -3.26746 -0.16626
z 0.00080 -0.00035 0.00045
μ [Debye] 3.45137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -550.86210802 Eh
Final Single Point Energy -553.06693852
Nuclear Repulsion 671.56199061 Eh
DLPNO-CCSD(T) CCSD Energy -552.96976806 Eh
DLPNO-CCSD(T) CCSD(T) Energy -553.06693852

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