GENERAL INFO

Title: C_33_P_1_33_O_P_1_33_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487097
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8O
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 1.202779
C2 C10 1.490716
C2 C3 1.490657
C3 C8 1.377823
C3 C4 1.396847
C4 C5 1.380506
C4 C9 1.473961
C5 C6 1.393668
C5 H15 1.082511
C6 C7 1.388682
C6 H16 1.082124
C7 H17 1.081625
C7 C8 1.392287
C8 H18 1.082336
C9 C14 1.380386
C9 C10 1.397225
C10 C11 1.378025
C11 C12 1.392394
C11 H19 1.082359
C12 H20 1.081661
C12 C13 1.388670
C13 H21 1.082127
C13 C14 1.393825
C14 H22 1.082505

Total SCF energy

Value Units
Total Energy -574.18653484 Eh
Nuclear Repulsion 781.12459126 Eh
Electronic Energy -1355.31112610 Eh
One Electron Energy -2326.56931425 Eh
Two Electron Energy 971.25818815 Eh
Potential Energy -1144.10428753 Eh
Kinetic Energy 569.91775269 Eh
Virial Ratio 2.00749017

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43157 0.32417 -0.10740
y -4.54105 3.43565 -1.10540
z -2.84694 2.15231 -0.69463
μ [Debye] 3.32962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.18653484 Eh
Dispersion correction -0.01570335 Eh
Final Single Point Energy -574.17401963 Eh
Nuclear Repulsion 781.12459126 Eh

Report data Creative Commons License
This HTML file Creative Commons License