GENERAL INFO

Title: C_15_P_1_15_F_1_P_1_15_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486851
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10FN2
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 1

Bond distances

Atom1 Atom2 Distance
C1 H8 1.084463
C1 N2 1.465178
C1 H9 1.087488
C1 H10 1.087184
N2 H11 1.007933
N2 C3 1.309608
C3 N5 1.303923
C3 F4 1.298927
N5 C6 1.465603
N5 C7 1.460434
C6 H13 1.083660
C6 H12 1.088085
C6 H14 1.088078
C7 H16 1.085176
C7 H17 1.090744
C7 H15 1.090755

Total SCF energy

Value Units
Total Energy -366.80983833 Eh
Nuclear Repulsion 338.71399249 Eh
Electronic Energy -705.52383082 Eh
One Electron Energy -1159.52313767 Eh
Two Electron Energy 453.99930685 Eh
Potential Energy -731.00869231 Eh
Kinetic Energy 364.19885398 Eh
Virial Ratio 2.00716912

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.16835 2.88884 -0.27951
y 4.95052 -4.02602 0.92450
z -2.13098 1.71365 -0.41733
μ [Debye] 2.67433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -366.80983833 Eh
Dispersion correction -0.0074253 Eh
Final Single Point Energy -366.78242739 Eh
Nuclear Repulsion 338.71399249 Eh

Report data Creative Commons License
This HTML file Creative Commons License