GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_0_ACN_1_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280396
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C12H12ClN2
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 1.409764
C1 C2 1.369671
C1 H7 1.082521
C2 Cl21 1.718867
C2 C3 1.412535
C3 C4 1.408650
C3 N15 1.373816
C4 C5 1.414586
C4 C8 1.414540
C5 C6 1.365950
C5 H9 1.083054
C6 H10 1.082384
C8 C11 1.367177
C8 H13 1.084327
C11 C12 1.403741
C11 H14 1.081004
C12 C17 1.494447
C12 N15 1.330304
N15 H16 1.030714
C17 H20 1.090679
C17 H19 1.090626
C17 H18 1.087404
C22 C23 1.458780
C22 N27 1.146896
C23 H26 1.089908
C23 H25 1.089900
C23 H24 1.089845

Total SCF energy

Value Units
Total Energy -1029.85491627 Eh
Nuclear Repulsion 1009.38598702 Eh
Electronic Energy -2039.24090328 Eh
One Electron Energy -3396.61253386 Eh
Two Electron Energy 1357.37163058 Eh
Potential Energy -2059.11433826 Eh
Kinetic Energy 1029.25942200 Eh
Virial Ratio 2.00057857
DLPNO-CCSD(T) CCSD Energy -1032.37468052 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1032.49698181
T1 diagnostic 0.011984915

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.44148 5.80170 -0.63978
y 11.49107 -10.10943 1.38164
z 0.03023 -0.02160 0.00864
μ [Debye] 3.87016

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1029.85491627 Eh
Final Single Point Energy -1032.49698181
Nuclear Repulsion 1009.38598702 Eh
DLPNO-CCSD(T) CCSD Energy -1032.37468052 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1032.49698181

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