GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_0_ACN_1_x_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280394
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 1.410457
C1 C2 1.369228
C1 H7 1.082531
C2 Cl21 1.723318
C2 C3 1.409092
C3 C4 1.404169
C3 N15 1.373082
C4 C8 1.418997
C4 C5 1.413871
C5 C6 1.368002
C5 H9 1.083031
C6 H10 1.082419
C8 C11 1.367568
C8 H13 1.084420
C11 C12 1.405647
C11 H14 1.082208
C12 C17 1.490585
C12 N15 1.329337
N15 H16 1.014397
C17 H19 1.093043
C17 H20 1.090101
C17 H18 1.088821
C22 C24 1.460072
C22 N23 1.148086
C24 H26 1.089827
C24 H27 1.089821
C24 H25 1.089806

Total SCF energy

Value Units
Total Energy -1029.85056711 Eh
Nuclear Repulsion 963.10890289 Eh
Electronic Energy -1992.95947000 Eh
One Electron Energy -3303.93408097 Eh
Two Electron Energy 1310.97461096 Eh
Potential Energy -2059.09357763 Eh
Kinetic Energy 1029.24301052 Eh
Virial Ratio 2.00059029
DLPNO-CCSD(T) CCSD Energy -1032.36666413 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1032.48856493
T1 diagnostic 0.011890449

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 23.74217 -21.94055 1.80163
y 4.93402 -4.49531 0.43871
z 0.40812 -0.34814 0.05998
μ [Debye] 4.71565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1029.85056711 Eh
Nuclear Repulsion 963.10890289 Eh
DLPNO-CCSD(T) CCSD Energy -1032.36666413 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1032.48856493

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