GENERAL INFO

Title: 2-hydroxyquinoline_H2O_0_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280374
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H8NO
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 1.408681
C1 C2 1.374648
C1 H17 1.083081
C2 C3 1.398604
C2 H7 1.083823
C3 C4 1.405163
C3 N15 1.384728
C4 C8 1.419855
C4 C5 1.412511
C5 C6 1.369713
C5 H9 1.083468
C6 H10 1.082322
C8 C11 1.365600
C8 H13 1.084398
C11 C12 1.406644
C11 H14 1.081996
C12 N15 1.327972
C12 O18 1.319255
N15 H16 1.013124
O18 H19 0.964039

Total SCF energy

Value Units
Total Energy -474.78074887 Eh
Nuclear Repulsion 567.32642811 Eh
Electronic Energy -1042.10717698 Eh
One Electron Energy -1755.83068370 Eh
Two Electron Energy 713.72350672 Eh
Potential Energy -949.03584865 Eh
Kinetic Energy 474.25509978 Eh
Virial Ratio 2.00110837
DLPNO-CCSD(T) CCSD Energy -476.61632296 Eh
DLPNO-CCSD(T) CCSD(T) Energy -476.70567471
T1 diagnostic 0.012752421

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.23367 3.32805 1.09438
y 1.16465 -0.90542 0.25922
z 0.00003 -0.00006 -0.00003
μ [Debye] 2.85866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -474.78074887 Eh
Final Single Point Energy -476.70567471
Nuclear Repulsion 567.32642811 Eh
DLPNO-CCSD(T) CCSD Energy -476.61632296 Eh
DLPNO-CCSD(T) CCSD(T) Energy -476.70567471

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