GENERAL INFO

Title: C_19_P_1_19_F_P_1_19_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486902
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8F2N2
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
N1 H8 1.009360
N1 H9 1.008320
N1 C2 1.400600
C2 N5 1.402516
C2 F3 1.374226
C2 F4 1.375067
N5 C6 1.454983
N5 H10 1.011195
C6 H12 1.089425
C6 C7 1.517393
C6 H11 1.096592
C7 H14 1.089678
C7 H15 1.089496
C7 H13 1.091673

Total SCF energy

Value Units
Total Energy -427.50054406 Eh
Nuclear Repulsion 347.86921955 Eh
Electronic Energy -775.36976360 Eh
One Electron Energy -1278.21072952 Eh
Two Electron Energy 502.84096591 Eh
Potential Energy -852.22562146 Eh
Kinetic Energy 424.72507740 Eh
Virial Ratio 2.00653474

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.22241 -10.95641 0.26601
y 7.19560 -6.71516 0.48044
z 0.75576 -0.97536 -0.21960
μ [Debye] 1.50333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -427.50054406 Eh
Dispersion correction -0.00614397 Eh
Final Single Point Energy -427.46697093 Eh
Nuclear Repulsion 347.86921955 Eh

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