GENERAL INFO

Title: C_15_P_1_15_F_P_1_15_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486855
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10F2N2
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
C1 H9 1.087769
C1 H11 1.088565
C1 N2 1.449322
C1 H10 1.094258
N2 H12 1.009852
N2 C3 1.403060
C3 F5 1.376018
C3 F4 1.373088
C3 N6 1.406209
N6 C7 1.450159
N6 C8 1.450660
C7 H13 1.089839
C7 H14 1.085848
C7 H15 1.096859
C8 H17 1.086450
C8 H16 1.096875
C8 H18 1.090191

Total SCF energy

Value Units
Total Energy -466.53882794 Eh
Nuclear Repulsion 451.34332489 Eh
Electronic Energy -917.88215283 Eh
One Electron Energy -1536.62813467 Eh
Two Electron Energy 618.74598184 Eh
Potential Energy -932.01960167 Eh
Kinetic Energy 465.48077374 Eh
Virial Ratio 2.00227304
MP2 Energy -467.38480228 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.17419 1.34469 0.17050
y -1.75832 1.54827 -0.21004
z 10.21648 -9.56093 0.65555
μ [Debye] 1.80258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.53882794 Eh
Dispersion correction -0.008285 Eh
Final Single Point Energy -467.39308728 Eh
Nuclear Repulsion 451.34332489 Eh
MP2 Energy -467.38480228 Eh

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