GENERAL INFO

Title: C_15_P_1_15_F_P_1_15_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486854
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10F2N2
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
C1 H9 1.087769
C1 H11 1.088566
C1 N2 1.449323
C1 H10 1.094258
N2 H12 1.009852
N2 C3 1.403060
C3 F5 1.376019
C3 F4 1.373088
C3 N6 1.406209
N6 C7 1.450159
N6 C8 1.450658
C7 H13 1.089839
C7 H14 1.085848
C7 H15 1.096859
C8 H17 1.086451
C8 H16 1.096874
C8 H18 1.090191

Total SCF energy

Value Units
Total Energy -466.71525249 Eh
Nuclear Repulsion 451.34761250 Eh
Electronic Energy -918.06286499 Eh
One Electron Energy -1536.73177606 Eh
Two Electron Energy 618.66891107 Eh
Potential Energy -930.29850105 Eh
Kinetic Energy 463.58324856 Eh
Virial Ratio 2.00675608

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.17419 1.35150 0.17731
y -1.75832 1.56432 -0.19400
z 10.21648 -9.65953 0.55695
μ [Debye] 1.56537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.71525249 Eh
Dispersion correction -0.00844795 Eh
Final Single Point Energy -466.67611932 Eh
Nuclear Repulsion 451.3476125 Eh

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