GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_0_ACN_2_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280393
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C14H15ClN3
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 1.407896
C1 C2 1.370471
C1 H7 1.082411
C2 Cl21 1.719801
C2 C3 1.411776
C3 C4 1.406776
C3 N15 1.377936
C4 C8 1.418736
C4 C5 1.412924
C5 C6 1.367107
C5 H9 1.083109
C6 H10 1.082425
C8 C11 1.363142
C8 H13 1.084370
C11 C12 1.408231
C11 H14 1.082234
C12 C17 1.491485
C12 N15 1.328962
N15 H16 1.028300
C17 H18 1.093097
C17 H20 1.089217
C17 H19 1.085976
C22 C23 1.460318
C22 N27 1.147999
C23 H24 1.089813
C23 H26 1.089804
C23 H25 1.089799
C28 C29 1.458932
C28 N33 1.146911
C29 H31 1.089877
C29 H32 1.089845
C29 H30 1.089831

Total SCF energy

Value Units
Total Energy -1161.84667008 Eh
Nuclear Repulsion 1254.84910533 Eh
Electronic Energy -2416.69577541 Eh
One Electron Energy -4063.43916203 Eh
Two Electron Energy 1646.74338662 Eh
Potential Energy -2322.92226528 Eh
Kinetic Energy 1161.07559520 Eh
Virial Ratio 2.00066410
DLPNO-CCSD(T) CCSD Energy -1164.89628405 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1165.04192886
T1 diagnostic 0.011879389

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.23736 13.79079 -1.44657
y 9.95781 -9.13777 0.82004
z 13.50175 -12.69748 0.80427
μ [Debye] 4.69503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1161.84667008 Eh
Final Single Point Energy -1165.04192887
Nuclear Repulsion 1254.84910533 Eh
DLPNO-CCSD(T) CCSD Energy -1164.89628405 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1165.04192886

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