GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_1_ACN_0_z_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280390
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 1.411532
C1 C2 1.368645
C1 H7 1.082597
C2 Cl21 1.722851
C2 C3 1.409897
C3 C4 1.405412
C3 N15 1.370838
C4 C8 1.416201
C4 C5 1.415094
C5 C6 1.367062
C5 H9 1.083018
C6 H10 1.082385
C8 C11 1.370583
C8 H13 1.084497
C11 C12 1.402763
C11 H14 1.082751
C12 C17 1.493236
C12 N15 1.331873
N15 H16 1.014835
C17 H19 1.092749
C17 H20 1.092695
C17 H18 1.087809
O22 H23 0.960633
O22 H24 0.960607

Total SCF energy

Value Units
Total Energy -973.92970838 Eh
Nuclear Repulsion 841.88853052 Eh
Electronic Energy -1815.81823891 Eh
One Electron Energy -2990.35611869 Eh
Two Electron Energy 1174.53787978 Eh
Potential Energy -1947.35980189 Eh
Kinetic Energy 973.43009351 Eh
Virial Ratio 2.00051325
DLPNO-CCSD(T) CCSD Energy -976.18550323 Eh
DLPNO-CCSD(T) CCSD(T) Energy -976.29159398
T1 diagnostic 0.011523841

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.44860 -2.18260 0.26600
y 19.76505 -17.64884 2.11621
z 0.04084 -0.03573 0.00511
μ [Debye] 5.42132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -973.92970838 Eh
Final Single Point Energy -976.29159398
Nuclear Repulsion 841.88853052 Eh
DLPNO-CCSD(T) CCSD Energy -976.18550323 Eh
DLPNO-CCSD(T) CCSD(T) Energy -976.29159398

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