GENERAL INFO

Title: C_33_P_1_33_O_P_1_33_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487098
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 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.202779
C2 C10 1.490716
C2 C3 1.490658
C3 C8 1.377825
C3 C4 1.396847
C4 C5 1.380505
C4 C9 1.473960
C5 C6 1.393668
C5 H15 1.082511
C6 C7 1.388682
C6 H16 1.082125
C7 H17 1.081626
C7 C8 1.392287
C8 H18 1.082336
C9 C14 1.380387
C9 C10 1.397225
C10 C11 1.378025
C11 C12 1.392393
C11 H19 1.082358
C12 H20 1.081662
C12 C13 1.388671
C13 H21 1.082127
C13 C14 1.393825
C14 H22 1.082505

Total SCF energy

Value Units
Total Energy -573.81983592 Eh
Nuclear Repulsion 781.12341846 Eh
Electronic Energy -1354.94325438 Eh
One Electron Energy -2326.48846649 Eh
Two Electron Energy 971.54521211 Eh
Potential Energy -1146.18329239 Eh
Kinetic Energy 572.36345648 Eh
Virial Ratio 2.00254450
MP2 Energy -574.99155761 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43157 0.31332 -0.11825
y -4.54105 3.32743 -1.21362
z -2.84694 2.08250 -0.76444
μ [Debye] 3.65811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -573.81983592 Eh
Dispersion correction -0.01970186 Eh
Final Single Point Energy -575.01125947 Eh
Nuclear Repulsion 781.12341846 Eh
MP2 Energy -574.99155761 Eh

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