GENERAL INFO

Title: 2-ethylquinoline_H2O_1_ACN_1_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280442
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C13H17N2O
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 1.414877
C1 C2 1.368949
C1 H17 1.083204
C2 C3 1.408048
C2 H7 1.083054
C3 C4 1.407070
C3 N15 1.371502
C4 C5 1.417054
C4 C8 1.412390
C5 C6 1.365697
C5 H9 1.083523
C6 H10 1.082614
C8 C11 1.370899
C8 H13 1.084578
C11 C12 1.403009
C11 H14 1.079473
C12 C18 1.504543
C12 N15 1.328501
N15 H16 1.038227
C18 C21 1.523615
C18 H20 1.094111
C18 H19 1.093938
C21 H24 1.091441
C21 H23 1.091382
C21 H22 1.089578
O25 H27 0.977608
O25 H26 0.958870
N28 C29 1.146238
C29 C30 1.458965
C30 H31 1.089846
C30 H33 1.089805
C30 H32 1.089786

Total SCF energy

Value Units
Total Energy -686.06212451 Eh
Nuclear Repulsion 987.50479321 Eh
Electronic Energy -1673.56691772 Eh
One Electron Energy -2876.08554955 Eh
Two Electron Energy 1202.51863183 Eh
Potential Energy -1371.39279736 Eh
Kinetic Energy 685.33067286 Eh
Virial Ratio 2.00106730
DLPNO-CCSD(T) CCSD Energy -688.84279649 Eh
DLPNO-CCSD(T) CCSD(T) Energy -688.96999862
T1 diagnostic 0.011536019

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.34915 8.89937 -0.44978
y 8.50952 -7.46042 1.04910
z 0.36191 0.00718 0.36909
μ [Debye] 3.04926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.06212451 Eh
Final Single Point Energy -688.96999862
Nuclear Repulsion 987.50479321 Eh
DLPNO-CCSD(T) CCSD Energy -688.84279649 Eh
DLPNO-CCSD(T) CCSD(T) Energy -688.96999862

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