GENERAL INFO

Title: C_33_R_1_33_R_1_33_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487101
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 C13 1.329463
C1 C2 1.398249
C1 C6 1.469892
C2 C3 1.381794
C2 H14 1.083052
C3 H15 1.081383
C3 C4 1.392457
C4 C5 1.419320
C4 H16 1.083150
C5 C6 1.358235
C5 H17 1.083808
C6 C7 1.494411
C7 C8 1.358251
C7 C12 1.470005
C8 C9 1.419342
C8 H18 1.083800
C9 C10 1.392527
C9 H19 1.083130
C10 C11 1.381713
C10 H20 1.081383
C11 H21 1.083062
C11 C12 1.398324
C12 C13 1.329155

Total SCF energy

Value Units
Total Energy -497.90501513 Eh
Nuclear Repulsion 669.08313286 Eh
Electronic Energy -1166.98814799 Eh
One Electron Energy -1969.18007685 Eh
Two Electron Energy 802.19192886 Eh
Potential Energy -994.53968872 Eh
Kinetic Energy 496.63467359 Eh
Virial Ratio 2.00255790
MP2 Energy -498.93790323 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.04062 -0.04233 -0.00172
y -2.62609 2.87308 0.24699
z -1.60967 1.77358 0.16390
μ [Debye] 0.75347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -497.90501513 Eh
Dispersion correction -0.0178675 Eh
Final Single Point Energy -498.95577074 Eh
Nuclear Repulsion 669.08313286 Eh
MP2 Energy -498.93790323 Eh

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