GENERAL INFO

Title: C_30_P_1_30_F_1_P_1_30_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487056
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2
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 1

Bond distances

Atom1 Atom2 Distance
N1 H11 1.009818
N1 H10 1.007062
N1 C2 1.312857
C2 F3 1.297998
C2 N4 1.305283
N4 C5 1.424585
N4 C9 1.431428
C5 C6 1.323609
C5 H12 1.080072
C6 C7 1.489298
C6 H13 1.081476
C7 H15 1.096277
C7 C8 1.490826
C7 H14 1.092992
C8 H16 1.081320
C8 C9 1.322416
C9 H17 1.077549

Total SCF energy

Value Units
Total Energy -441.40884985 Eh
Nuclear Repulsion 449.63363088 Eh
Electronic Energy -891.04248073 Eh
One Electron Energy -1479.97004371 Eh
Two Electron Energy 588.92756298 Eh
Potential Energy -881.70087666 Eh
Kinetic Energy 440.29202681 Eh
Virial Ratio 2.00253655
MP2 Energy -442.24321018 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.32241 -8.10293 -0.78051
y 3.13695 -2.31517 0.82178
z -2.98390 2.28969 -0.69421
μ [Debye] 3.37825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -441.40884985 Eh
Dispersion correction -0.01036438 Eh
Final Single Point Energy -442.25357457 Eh
Nuclear Repulsion 449.63363088 Eh
MP2 Energy -442.24321018 Eh

Report data Creative Commons License
This HTML file Creative Commons License