GENERAL INFO

Title: C_29_P_1_29_F_P_1_29_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487035
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8F2N2
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
F1 C2 1.346484
C2 N9 1.416069
C2 F8 1.348048
C2 N3 1.416533
N3 C7 1.376956
N3 C4 1.375617
C4 C5 1.360773
C4 H14 1.077006
C5 C6 1.421592
C5 H15 1.077426
C6 H16 1.077437
C6 C7 1.361297
C7 H17 1.075130
N9 C13 1.377592
N9 C10 1.377156
C10 C11 1.360190
C10 H18 1.076792
C11 C12 1.421976
C11 H19 1.077347
C12 C13 1.360598
C12 H20 1.077410
C13 H21 1.075672

Total SCF energy

Value Units
Total Energy -655.31908811 Eh
Nuclear Repulsion 815.76068227 Eh
Electronic Energy -1471.07977038 Eh
One Electron Energy -2514.96356312 Eh
Two Electron Energy 1043.88379274 Eh
Potential Energy -1309.11316331 Eh
Kinetic Energy 653.79407520 Eh
Virial Ratio 2.00233256
MP2 Energy -656.53835355 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.82055 -0.78280 0.03775
y 9.17445 -8.77595 0.39850
z 0.71640 -0.68539 0.03101
μ [Debye] 1.02050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -655.31908811 Eh
Dispersion correction -0.01484904 Eh
Final Single Point Energy -656.55320259 Eh
Nuclear Repulsion 815.76068227 Eh
MP2 Energy -656.53835355 Eh

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