GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_1_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280392
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H11ClNO
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 1.408049
C1 C2 1.370786
C1 H7 1.082518
C2 Cl21 1.720509
C2 C3 1.411018
C3 C4 1.407741
C3 N15 1.378716
C4 C8 1.417305
C4 C5 1.413003
C5 C6 1.367078
C5 H9 1.083062
C6 H10 1.082367
C8 C11 1.364197
C8 H13 1.084295
C11 C12 1.406531
C11 H14 1.081564
C12 C17 1.492866
C12 N15 1.329236
N15 H16 1.027868
C17 H18 1.091956
C17 H19 1.091921
C17 H20 1.086464
O22 H24 0.961053
O22 H23 0.961052

Total SCF energy

Value Units
Total Energy -973.93327960 Eh
Nuclear Repulsion 868.22247129 Eh
Electronic Energy -1842.15575089 Eh
One Electron Energy -3043.01030949 Eh
Two Electron Energy 1200.85455861 Eh
Potential Energy -1947.36627878 Eh
Kinetic Energy 973.43299918 Eh
Virial Ratio 2.00051393
DLPNO-CCSD(T) CCSD Energy -976.19159324 Eh
DLPNO-CCSD(T) CCSD(T) Energy -976.29787522
T1 diagnostic 0.011466506

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.04467 -7.90757 1.13711
y -8.76333 7.86274 -0.90059
z -0.00312 0.00312 -0.00000
μ [Debye] 3.68698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -973.9332796 Eh
Nuclear Repulsion 868.22247129 Eh
DLPNO-CCSD(T) CCSD Energy -976.19159324 Eh
DLPNO-CCSD(T) CCSD(T) Energy -976.29787522

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