GENERAL INFO

Title: C_30_P_1_30_F_P_1_30_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487059
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2
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
N1 H11 1.009666
N1 H12 1.009246
N1 C2 1.399171
C2 F4 1.364190
C2 F3 1.368519
C2 N5 1.414353
N5 C10 1.398716
N5 C6 1.398996
C6 C7 1.328691
C6 H13 1.079216
C7 C8 1.498350
C7 H14 1.081714
C8 H16 1.097584
C8 C9 1.498520
C8 H15 1.096553
C9 C10 1.329348
C9 H17 1.081763
C10 H18 1.077936

Total SCF energy

Value Units
Total Energy -541.33435086 Eh
Nuclear Repulsion 563.74425688 Eh
Electronic Energy -1105.07860775 Eh
One Electron Energy -1860.78560580 Eh
Two Electron Energy 755.70699805 Eh
Potential Energy -1081.42243850 Eh
Kinetic Energy 540.08808763 Eh
Virial Ratio 2.00230752
MP2 Energy -542.31694867 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.06898 10.23054 0.16156
y 5.37264 -4.61725 0.75539
z 1.96720 -2.01762 -0.05042
μ [Debye] 1.96765

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -541.33435086 Eh
Dispersion correction -0.01086082 Eh
Final Single Point Energy -542.3278095 Eh
Nuclear Repulsion 563.74425688 Eh
MP2 Energy -542.31694867 Eh

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