GENERAL INFO

Title: 2-hydroxyquinoline_H2O_0_ACN_1_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280373
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H11N2O
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 1.406736
C1 C2 1.375349
C1 H17 1.083068
C2 C3 1.398526
C2 H7 1.083903
C3 C4 1.402465
C3 N15 1.385567
C4 C8 1.425365
C4 C5 1.410262
C5 C6 1.371283
C5 H9 1.083611
C6 H10 1.082354
C8 C11 1.359853
C8 H13 1.084436
C11 C12 1.417664
C11 H14 1.080640
C12 N15 1.332650
C12 O18 1.298930
N15 H16 1.012143
O18 H19 1.000277
N20 C21 1.145502
C21 C22 1.457198
C22 H23 1.090036
C22 H25 1.089905
C22 H24 1.089904

Total SCF energy

Value Units
Total Energy -606.78911414 Eh
Nuclear Repulsion 774.46803814 Eh
Electronic Energy -1381.25715228 Eh
One Electron Energy -2345.60356771 Eh
Two Electron Energy 964.34641542 Eh
Potential Energy -1212.88171679 Eh
Kinetic Energy 606.09260265 Eh
Virial Ratio 2.00114918
DLPNO-CCSD(T) CCSD Energy -609.15690574 Eh
DLPNO-CCSD(T) CCSD(T) Energy -609.27003128
T1 diagnostic 0.012646976

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.18974 4.62736 -1.56238
y 2.92082 -2.44045 0.48037
z 0.00076 -0.00060 0.00016
μ [Debye] 4.15471

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -606.78911414 Eh
Final Single Point Energy -609.27003128
Nuclear Repulsion 774.46803814 Eh
DLPNO-CCSD(T) CCSD Energy -609.15690574 Eh
DLPNO-CCSD(T) CCSD(T) Energy -609.27003128

Report data Creative Commons License
This HTML file Creative Commons License