GENERAL INFO

Title: isoquinoline-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315282
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C9H7N
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.412738
C1 C10 1.412626
C1 C6 1.411380
C2 C3 1.415149
C2 C7 1.411108
C3 N4 1.301795
C3 H11 1.087323
N4 C5 1.349546
C5 C6 1.365792
C5 H12 1.083401
C6 H13 1.082465
C7 C8 1.366324
C7 H14 1.083301
C8 C9 1.410695
C8 H15 1.081667
C9 C10 1.366885
C9 H16 1.082089
C10 H17 1.082894

Total SCF energy

Value Units
Total Energy -400.47709797 Eh
Nuclear Repulsion 463.85521945 Eh
Electronic Energy -864.33231742 Eh
One Electron Energy -1446.94766675 Eh
Two Electron Energy 582.61534934 Eh
Potential Energy -800.03919795 Eh
Kinetic Energy 399.56209998 Eh
Virial Ratio 2.00229000
MP2 Energy -401.28633102 Eh
Dispersion correction -0.013577546 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.57312 -1.76398 0.80914
y -2.02215 1.21163 -0.81052
z -0.00134 -0.00120 -0.00254
μ [Debye] 2.91105

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -400.47709797 Eh
Final Single Point Energy -401.29990856
Nuclear Repulsion 463.85521945 Eh
<S^2> 0.827 (expected value: 0.75)
MP2 Energy -401.28633102 Eh
Dispersion correction -0.013577546 Eh

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