GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_2_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280388
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H13ClNO2
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 1.409279
C1 C2 1.369772
C1 H16 1.082518
C2 Cl23 1.720967
C2 C3 1.412910
C3 C4 1.409071
C3 N14 1.373899
C4 C7 1.414985
C4 C5 1.414361
C5 C6 1.365854
C5 H8 1.083083
C6 H9 1.082365
C7 C10 1.366255
C7 H12 1.084313
C10 C11 1.404645
C10 H13 1.081015
C11 C24 1.494405
C11 N14 1.329922
N14 H15 1.037586
O17 H19 0.973126
O17 H18 0.958681
O20 H22 0.960771
O20 H21 0.960659
C24 H25 1.092261
C24 H26 1.090022
C24 H27 1.087493

Total SCF energy

Value Units
Total Energy -1050.00938725 Eh
Nuclear Repulsion 984.30381834 Eh
Electronic Energy -2034.31320559 Eh
One Electron Energy -3379.56478365 Eh
Two Electron Energy 1345.25157806 Eh
Potential Energy -2099.45286186 Eh
Kinetic Energy 1049.44347461 Eh
Virial Ratio 2.00053925
DLPNO-CCSD(T) CCSD Energy -1052.53948423 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1052.65374152
T1 diagnostic 0.011194600

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.05727 14.36873 -1.68854
y -0.36391 0.41433 0.05042
z -4.40846 3.57895 -0.82951
μ [Debye] 4.78358

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1050.00938725 Eh
Final Single Point Energy -1052.65374152
Nuclear Repulsion 984.30381834 Eh
DLPNO-CCSD(T) CCSD Energy -1052.53948423 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1052.65374152

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