Title: benzo-a-pyrene-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315252
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C20H12
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 C6 1.419316
C1 C2 1.414623
C1 C20 1.407293
C2 C3 1.364685
C2 H21 1.083214
C3 C4 1.406888
C3 H22 1.081768
C4 C5 1.367729
C4 H23 1.081818
C5 C6 1.413001
C5 H24 1.080451
C6 C7 1.431803
C7 C8 1.425376
C7 C10 1.405120
C8 C9 1.354888
C8 H25 1.080382
C9 C16 1.421915
C9 H26 1.083071
C10 C11 1.430549
C10 C15 1.421848
C11 C12 1.436786
C11 C20 1.372204
C12 C13 1.345393
C12 H27 1.083073
C13 C14 1.436528
C13 H28 1.083003
C14 C15 1.417896
C14 C19 1.387998
C15 C16 1.412686
C16 C17 1.400635
C17 C18 1.378294
C17 H29 1.083060
C18 C19 1.391141
C18 H30 1.081876
C19 H31 1.083093
C20 H32 1.084310

Total SCF energy

Value Units
Total Energy -766.91415829 Eh
Nuclear Repulsion 1361.30609174 Eh
Electronic Energy -2128.22025002 Eh
One Electron Energy -3721.26004795 Eh
Two Electron Energy 1593.03979792 Eh
Potential Energy -1531.90633304 Eh
Kinetic Energy 764.99217475 Eh
Virial Ratio 2.00251242
MP2 Energy -768.5086298 Eh
Dispersion correction -0.033173743 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x 1.33712 -1.55112 -0.21400
y -0.69481 0.90225 0.20745
z -0.12131 0.17340 0.05209
μ [Debye] 0.76905

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -766.91415829 Eh
Final Single Point Energy -768.54180354
Nuclear Repulsion 1361.30609174 Eh
<S^2> 0.941 (expected value: 0.75)
MP2 Energy -768.5086298 Eh
Dispersion correction -0.033173743 Eh

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