GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_0_ACN_1_w_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280395
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 1.410648
C1 C2 1.369642
C1 H7 1.082663
C2 Cl21 1.724146
C2 C3 1.408037
C3 C4 1.404804
C3 N15 1.373286
C4 C8 1.417802
C4 C5 1.414561
C5 C6 1.368399
C5 H9 1.082616
C6 H10 1.082455
C8 C11 1.370601
C8 H13 1.085251
C11 C12 1.401880
C11 H14 1.081612
C12 C17 1.493090
C12 N15 1.329604
N15 H16 1.014219
C17 H19 1.091458
C17 H18 1.091335
C17 H20 1.089666
C22 C24 1.459976
C22 N23 1.147976
C24 H26 1.089826
C24 H25 1.089808
C24 H27 1.089807

Total SCF energy

Value Units
Total Energy -1029.85113613 Eh
Nuclear Repulsion 970.66224632 Eh
Electronic Energy -2000.51338245 Eh
One Electron Energy -3319.11721542 Eh
Two Electron Energy 1318.60383297 Eh
Potential Energy -2059.09338060 Eh
Kinetic Energy 1029.24224447 Eh
Virial Ratio 2.00059159
DLPNO-CCSD(T) CCSD Energy -1032.36660709 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1032.48843287
T1 diagnostic 0.012119677

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 19.49083 -18.31411 1.17672
y 9.04810 -7.63234 1.41575
z -0.00488 0.00384 -0.00104
μ [Debye] 4.67929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1029.85113613 Eh
Final Single Point Energy -1032.48843287
Nuclear Repulsion 970.66224632 Eh
DLPNO-CCSD(T) CCSD Energy -1032.36660709 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1032.48843287

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