GENERAL INFO

Title: C_5_R_1_5_R_1_5_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487233
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8
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 C2 1.376331
C1 H11 1.101315
C1 H9 1.100717
C1 H10 1.123548
C2 C3 1.299393
C3 C4 1.469182
C3 C8 1.464978
C4 H12 1.082517
C4 C5 1.356493
C5 H13 1.083133
C5 C6 1.412206
C6 H14 1.085178
C6 C7 1.413337
C7 C8 1.355856
C7 H15 1.083021
C8 H16 1.082326

Total SCF energy

Value Units
Total Energy -307.92563480 Eh
Nuclear Repulsion 317.11690857 Eh
Electronic Energy -625.04254336 Eh
One Electron Energy -1020.75400723 Eh
Two Electron Energy 395.71146387 Eh
Potential Energy -615.03203004 Eh
Kinetic Energy 307.10639524 Eh
Virial Ratio 2.00266761
MP2 Energy -308.56001331 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.52714 -1.63988 1.88726
y -0.10069 0.04058 -0.06011
z -0.05221 0.02045 -0.03176
μ [Debye] 4.80014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -307.9256348 Eh
Dispersion correction -0.01018456 Eh
Final Single Point Energy -308.57019788 Eh
Nuclear Repulsion 317.11690857 Eh
MP2 Energy -308.56001331 Eh

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