GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_1_ACN_0_w_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280391
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 1.410664
C1 C2 1.369676
C1 H7 1.082666
C2 Cl21 1.723675
C2 C3 1.408181
C3 C4 1.405097
C3 N15 1.373320
C4 C8 1.418091
C4 C5 1.414780
C5 C6 1.368539
C5 H9 1.083297
C6 H10 1.082485
C8 C11 1.370313
C8 H13 1.085722
C11 C12 1.402574
C11 H14 1.081622
C12 C17 1.492942
C12 N15 1.329199
N15 H16 1.014417
C17 H18 1.091453
C17 H19 1.091410
C17 H20 1.089624
O22 H24 0.960621
O22 H23 0.960620

Total SCF energy

Value Units
Total Energy -973.93054968 Eh
Nuclear Repulsion 847.08777625 Eh
Electronic Energy -1821.01832594 Eh
One Electron Energy -3000.80800481 Eh
Two Electron Energy 1179.78967887 Eh
Potential Energy -1947.35872865 Eh
Kinetic Energy 973.42817897 Eh
Virial Ratio 2.00051608
DLPNO-CCSD(T) CCSD Energy -976.18597365 Eh
DLPNO-CCSD(T) CCSD(T) Energy -976.29193115
T1 diagnostic 0.011615118

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.17074 -14.59475 1.57599
y 7.53682 -6.23232 1.30450
z 0.00130 -0.00099 0.00031
μ [Debye] 5.20012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -973.93054968 Eh
Final Single Point Energy -976.29193115
Nuclear Repulsion 847.08777625 Eh
DLPNO-CCSD(T) CCSD Energy -976.18597365 Eh
DLPNO-CCSD(T) CCSD(T) Energy -976.29193115

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