GENERAL INFO

Title: C_28_P_1_28_F_P_1_28_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487023
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H4F4N2
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 N2 1.367244
N2 F3 1.366637
N2 C4 1.488669
C4 N7 1.403469
C4 F6 1.331074
C4 F5 1.330292
N7 C11 1.379832
N7 C8 1.379856
C8 H12 1.075796
C8 C9 1.358681
C9 C10 1.422606
C9 H13 1.077292
C10 H14 1.077301
C10 C11 1.358592
C11 H15 1.075760

Total SCF energy

Value Units
Total Energy -700.18805398 Eh
Nuclear Repulsion 693.48577241 Eh
Electronic Energy -1393.67382638 Eh
One Electron Energy -2343.11830383 Eh
Two Electron Energy 949.44447745 Eh
Potential Energy -1398.92685321 Eh
Kinetic Energy 698.73879923 Eh
Virial Ratio 2.00207410
MP2 Energy -701.34051678 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.68942 -12.17983 0.50959
y 1.02251 -1.07891 -0.05640
z -0.16624 0.09324 -0.07300
μ [Debye] 1.31633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -700.18805398 Eh
Dispersion correction -0.00906247 Eh
Final Single Point Energy -701.34957925 Eh
Nuclear Repulsion 693.48577241 Eh
MP2 Energy -701.34051678 Eh

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