GENERAL INFO

Title: C_34_P_1_34_O_P_1_34_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487110
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8O2
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.212549
C2 C3 1.469863
C2 C11 1.469833
C3 C8 1.397376
C3 C4 1.392489
C4 O9 1.349372
C4 C5 1.392468
C5 C6 1.378569
C5 H16 1.081711
C6 H17 1.081909
C6 C7 1.395933
C7 H18 1.081141
C7 C8 1.376441
C8 H19 1.081784
O9 C10 1.349490
C10 C15 1.392372
C10 C11 1.392439
C11 C12 1.397659
C12 C13 1.376490
C12 H20 1.081845
C13 C14 1.395791
C13 H21 1.081153
C14 H22 1.081903
C14 C15 1.378672
C15 H23 1.081758

Total SCF energy

Value Units
Total Energy -648.89964735 Eh
Nuclear Repulsion 901.55408627 Eh
Electronic Energy -1550.45373362 Eh
One Electron Energy -2669.91896951 Eh
Two Electron Energy 1119.46523589 Eh
Potential Energy -1296.18179203 Eh
Kinetic Energy 647.28214469 Eh
Virial Ratio 2.00249891
MP2 Energy -650.19201094 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.71485 -0.29651 0.41834
y 1.83060 -0.71452 1.11607
z -0.64052 0.27293 -0.36759
μ [Debye] 3.17038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -648.89964735 Eh
Dispersion correction -0.02034762 Eh
Final Single Point Energy -650.21235856 Eh
Nuclear Repulsion 901.55408627 Eh
MP2 Energy -650.19201094 Eh

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