GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_0_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280397
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H9ClN
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 1.410758
C1 C2 1.369591
C1 H7 1.082622
C2 Cl21 1.722100
C2 C3 1.408745
C3 C4 1.405239
C3 N15 1.373390
C4 C8 1.417426
C4 C5 1.414003
C5 C6 1.367938
C5 H9 1.082991
C6 H10 1.082414
C8 C11 1.368517
C8 H13 1.084369
C11 C12 1.404364
C11 H14 1.081535
C12 C17 1.492300
C12 N15 1.328283
N15 H16 1.014907
C17 H19 1.091553
C17 H18 1.091551
C17 H20 1.089545

Total SCF energy

Value Units
Total Energy -897.85645218 Eh
Nuclear Repulsion 743.24785607 Eh
Electronic Energy -1641.10430825 Eh
One Electron Energy -2688.57842719 Eh
Two Electron Energy 1047.47411894 Eh
Potential Energy -1795.27707694 Eh
Kinetic Energy 897.42062476 Eh
Virial Ratio 2.00048564
DLPNO-CCSD(T) CCSD Energy -899.84251782 Eh
DLPNO-CCSD(T) CCSD(T) Energy -899.94098564
T1 diagnostic 0.011903387

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.10762 -9.34775 1.75988
y 6.58836 -5.87427 0.71409
z 0.00006 -0.00005 0.00001
μ [Debye] 4.82746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -897.85645218 Eh
Final Single Point Energy -899.94098564
Nuclear Repulsion 743.24785607 Eh
DLPNO-CCSD(T) CCSD Energy -899.84251782 Eh
DLPNO-CCSD(T) CCSD(T) Energy -899.94098564

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