GENERAL INFO

Title: C_31_P_1_31_O_P_1_31_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487073
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2N2O
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
F1 N2 1.350316
N2 F3 1.384664
N2 C4 1.471983
C4 N5 1.360302
C4 O11 1.194082
N5 C6 1.407117
N5 C10 1.406593
C6 H12 1.077594
C6 C7 1.326191
C7 H13 1.081428
C7 C8 1.494644
C8 H14 1.095504
C8 H15 1.096772
C8 C9 1.495163
C9 C10 1.326087
C9 H16 1.081423
C10 H17 1.078302

Total SCF energy

Value Units
Total Energy -615.24288601 Eh
Nuclear Repulsion 628.52819084 Eh
Electronic Energy -1243.77107685 Eh
One Electron Energy -2090.69775581 Eh
Two Electron Energy 846.92667896 Eh
Potential Energy -1226.49433788 Eh
Kinetic Energy 611.25145187 Eh
Virial Ratio 2.00652994

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.92135 16.41840 -1.50295
y 0.80924 -1.26678 -0.45753
z -3.52625 3.25860 -0.26766
μ [Debye] 4.05083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.24288601 Eh
Dispersion correction -0.00964709 Eh
Final Single Point Energy -615.21226052 Eh
Nuclear Repulsion 628.52819084 Eh

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