GENERAL INFO

Title: C_34_P_1_34_O_P_1_34_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487109
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8O2
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.469862
C2 C11 1.469832
C3 C8 1.397377
C3 C4 1.392490
C4 O9 1.349372
C4 C5 1.392468
C5 C6 1.378570
C5 H16 1.081711
C6 H17 1.081909
C6 C7 1.395932
C7 H18 1.081141
C7 C8 1.376440
C8 H19 1.081784
O9 C10 1.349489
C10 C15 1.392374
C10 C11 1.392439
C11 C12 1.397660
C12 C13 1.376490
C12 H20 1.081845
C13 C14 1.395792
C13 H21 1.081152
C14 H22 1.081903
C14 C15 1.378672
C15 H23 1.081757

Total SCF energy

Value Units
Total Energy -649.27273995 Eh
Nuclear Repulsion 901.60103769 Eh
Electronic Energy -1550.87377764 Eh
One Electron Energy -2669.96039295 Eh
Two Electron Energy 1119.08661531 Eh
Potential Energy -1293.81173039 Eh
Kinetic Energy 644.53899044 Eh
Virial Ratio 2.00734440

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.71485 -0.32967 0.38518
y 1.83060 -0.80604 1.02456
z -0.64052 0.30187 -0.33865
μ [Debye] 2.91229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -649.27273995 Eh
Dispersion correction -0.01638817 Eh
Final Single Point Energy -649.25307709 Eh
Nuclear Repulsion 901.60103769 Eh

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