GENERAL INFO

Title: 2-hydroxyquinoline_H2O_1_ACN_1_d_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280365
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 1.407716
C1 C2 1.374470
C1 H17 1.083186
C2 C3 1.401163
C2 H7 1.083026
C3 C4 1.402883
C3 N15 1.383813
C4 C8 1.424472
C4 C5 1.410828
C5 C6 1.370599
C5 H9 1.083706
C6 H10 1.082460
C8 C11 1.359388
C8 H13 1.084459
C11 C12 1.418829
C11 H14 1.080583
C12 N15 1.327719
C12 O27 1.304671
N15 H16 1.028582
O18 H20 0.960684
O18 H19 0.960668
N21 C22 1.145677
C22 C23 1.457623
C23 H24 1.089951
C23 H26 1.089878
C23 H25 1.089874
O27 H28 0.993854

Total SCF energy

Value Units
Total Energy -682.86832882 Eh
Nuclear Repulsion 893.64869686 Eh
Electronic Energy -1576.51702568 Eh
One Electron Energy -2688.52560843 Eh
Two Electron Energy 1112.00858275 Eh
Potential Energy -1364.97040659 Eh
Kinetic Energy 682.10207777 Eh
Virial Ratio 2.00112337
DLPNO-CCSD(T) CCSD Energy -685.50770003 Eh
DLPNO-CCSD(T) CCSD(T) Energy -685.62852147
T1 diagnostic 0.012132255

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.62422 3.80331 -1.82091
y 0.24932 0.01934 0.26866
z -0.73122 0.48762 -0.24360
μ [Debye] 4.71929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -682.86832882 Eh
Final Single Point Energy -685.62852147
Nuclear Repulsion 893.64869686 Eh
DLPNO-CCSD(T) CCSD Energy -685.50770003 Eh
DLPNO-CCSD(T) CCSD(T) Energy -685.62852147

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