GENERAL INFO

Title: C_34_R_1_34_R_1_34_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487113
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8O
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 C14 1.318988
C1 C2 1.417273
C1 C6 1.476669
C2 H15 1.081475
C2 C3 1.360960
C3 C4 1.414450
C3 H16 1.081857
C4 H17 1.082643
C4 C5 1.378824
C5 C6 1.382183
C5 H18 1.084618
C6 O7 1.323849
O7 C8 1.323756
C8 C9 1.382085
C8 C13 1.476172
C9 H19 1.084579
C9 C10 1.378746
C10 H20 1.082608
C10 C11 1.414429
C11 C12 1.360864
C11 H21 1.081925
C12 H22 1.081443
C12 C13 1.417103
C13 C14 1.319155

Total SCF energy

Value Units
Total Energy -573.02335319 Eh
Nuclear Repulsion 780.10329459 Eh
Electronic Energy -1353.12664778 Eh
One Electron Energy -2291.37754184 Eh
Two Electron Energy 938.25089407 Eh
Potential Energy -1144.59718136 Eh
Kinetic Energy 571.57382817 Eh
Virial Ratio 2.00253602
MP2 Energy -574.17665884 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.09851 -0.70329 -0.60478
y -0.06810 0.44193 0.37383
z 0.02723 -0.21204 -0.18481
μ [Debye] 1.86725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -573.02335319 Eh
Dispersion correction -0.01891432 Eh
Final Single Point Energy -574.19557316 Eh
Nuclear Repulsion 780.10329459 Eh
MP2 Energy -574.17665884 Eh

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