GENERAL INFO

Title: 2-ethylquinoline_H2O_2_IPA_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280425
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H16NO2
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 1.414774
C1 C2 1.369099
C1 H17 1.083199
C2 C3 1.407746
C2 H7 1.083067
C3 C4 1.407069
C3 N15 1.371715
C4 C5 1.417063
C4 C8 1.412362
C5 C6 1.365742
C5 H9 1.083503
C6 H10 1.082580
C8 C11 1.371086
C8 H13 1.084567
C11 C12 1.402613
C11 H14 1.079478
C12 C18 1.504471
C12 N15 1.328953
N15 H16 1.035649
C18 C21 1.523731
C18 H19 1.094699
C18 H20 1.093738
C21 H23 1.091404
C21 H24 1.091290
C21 H22 1.089582
O25 H27 0.975628
O25 H26 0.958846
O28 H29 0.960333
O28 H30 0.960214

Total SCF energy

Value Units
Total Energy -630.14148624 Eh
Nuclear Repulsion 866.02840290 Eh
Electronic Energy -1496.16988914 Eh
One Electron Energy -2561.96697043 Eh
Two Electron Energy 1065.79708128 Eh
Potential Energy -1259.65759870 Eh
Kinetic Energy 629.51611246 Eh
Virial Ratio 2.00099342
DLPNO-CCSD(T) CCSD Energy -632.66158446 Eh
DLPNO-CCSD(T) CCSD(T) Energy -632.7728975
T1 diagnostic 0.011023072

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.60873 10.81363 -0.79511
y -7.00446 5.80108 -1.20338
z -2.11124 1.64322 -0.46802
μ [Debye] 3.85429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.14148624 Eh
Final Single Point Energy -632.7728975
Nuclear Repulsion 866.0284029 Eh
DLPNO-CCSD(T) CCSD Energy -632.66158446 Eh
DLPNO-CCSD(T) CCSD(T) Energy -632.7728975

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