GENERAL INFO

Title: C_31_P_1_31_F_1_P_1_31_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487068
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F3N2
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
F1 N2 1.359439
N2 F11 1.364173
N2 C3 1.417718
C3 N5 1.286465
C3 F4 1.289036
N5 C10 1.430770
N5 C6 1.426369
C6 H12 1.077198
C6 C7 1.327382
C7 C8 1.479001
C7 H13 1.081932
C8 C9 1.479914
C8 H15 1.096081
C8 H14 1.096935
C9 H16 1.081859
C9 C10 1.325403
C10 H17 1.076995

Total SCF energy

Value Units
Total Energy -639.38044212 Eh
Nuclear Repulsion 641.10525257 Eh
Electronic Energy -1280.48569470 Eh
One Electron Energy -2135.43225297 Eh
Two Electron Energy 854.94655827 Eh
Potential Energy -1277.34813766 Eh
Kinetic Energy 637.96769553 Eh
Virial Ratio 2.00221445
MP2 Energy -640.47690454 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -19.86250 17.25639 -2.60611
y 2.97113 -2.84162 0.12951
z 1.37934 -1.12179 0.25755
μ [Debye] 6.66460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -639.38044212 Eh
Dispersion correction -0.0105954 Eh
Final Single Point Energy -640.48749995 Eh
Nuclear Repulsion 641.10525257 Eh
MP2 Energy -640.47690454 Eh

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