GENERAL INFO

Title: 2-ethylquinoline_H2O_0_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280446
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H12N
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 1.413947
C1 C2 1.370216
C1 H17 1.083107
C2 C3 1.404447
C2 H7 1.084035
C3 C4 1.407425
C3 N15 1.374752
C4 C5 1.416930
C4 C8 1.411678
C5 C6 1.366084
C5 H9 1.083386
C6 H10 1.082436
C8 C11 1.373415
C8 H13 1.084578
C11 C12 1.398616
C11 H14 1.079442
C12 C18 1.503259
C12 N15 1.334191
N15 H16 1.012585
C18 C21 1.524080
C18 H20 1.095265
C18 H19 1.095264
C21 H24 1.091120
C21 H23 1.091120
C21 H22 1.089277

Total SCF energy

Value Units
Total Energy -477.98368951 Eh
Nuclear Repulsion 650.60283641 Eh
Electronic Energy -1128.58652592 Eh
One Electron Energy -1922.37902528 Eh
Two Electron Energy 793.79249935 Eh
Potential Energy -955.48116276 Eh
Kinetic Energy 477.49747325 Eh
Virial Ratio 2.00101826
DLPNO-CCSD(T) CCSD Energy -479.96094874 Eh
DLPNO-CCSD(T) CCSD(T) Energy -480.05667061
T1 diagnostic 0.011990764

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.81976 9.24355 -0.57620
y -0.65748 0.26622 -0.39126
z -0.00007 0.00007 -0.00000
μ [Debye] 1.77033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -477.98368951 Eh
Final Single Point Energy -480.05667061
Nuclear Repulsion 650.60283641 Eh
DLPNO-CCSD(T) CCSD Energy -479.96094874 Eh
DLPNO-CCSD(T) CCSD(T) Energy -480.05667061

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