GENERAL INFO

Title: C_11_P_1_11_O_P_1_11_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486810
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H5F3O
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 1.200242
C2 C3 1.543610
C2 C7 1.481587
C3 F4 1.337632
C3 F6 1.336367
C3 F5 1.319831
C7 C12 1.395679
C7 C8 1.396953
C8 H13 1.081341
C8 C9 1.381616
C9 C10 1.388450
C9 H14 1.081597
C10 H15 1.082041
C10 C11 1.385969
C11 C12 1.385385
C11 H16 1.081475
C12 H17 1.079767

Total SCF energy

Value Units
Total Energy -681.10043722 Eh
Nuclear Repulsion 701.85257567 Eh
Electronic Energy -1382.95301289 Eh
One Electron Energy -2329.56942515 Eh
Two Electron Energy 946.61641226 Eh
Potential Energy -1360.69249406 Eh
Kinetic Energy 679.59205685 Eh
Virial Ratio 2.00221954
MP2 Energy -682.2643819 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.94695 16.42511 -1.52184
y -2.43566 2.85125 0.41559
z -0.01265 -0.21358 -0.22623
μ [Debye] 4.05087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -681.10043722 Eh
Dispersion correction -0.0120113 Eh
Final Single Point Energy -682.2763932 Eh
Nuclear Repulsion 701.85257567 Eh
MP2 Energy -682.2643819 Eh

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