GENERAL INFO

Title: C_31_R_1_31_R_1_31_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487076
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6F2N2
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.299424
N2 F3 1.323837
N2 C4 1.238709
C4 N5 1.348552
N5 C10 1.376288
N5 C6 1.375855
C6 C7 1.362336
C6 H11 1.082582
C7 H12 1.084906
C7 C8 1.452449
C8 H14 1.112616
C8 H13 1.113737
C8 C9 1.452581
C9 C10 1.361968
C9 H15 1.084843
C10 H16 1.082512

Total SCF energy

Value Units
Total Energy -539.30802628 Eh
Nuclear Repulsion 519.65481158 Eh
Electronic Energy -1058.96283786 Eh
One Electron Energy -1739.99456144 Eh
Two Electron Energy 681.03172358 Eh
Potential Energy -1075.20973580 Eh
Kinetic Energy 535.90170952 Eh
Virial Ratio 2.00635623

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -17.91873 14.10195 -3.81678
y -0.12256 0.08413 -0.03843
z 0.23715 -0.04354 0.19361
μ [Debye] 9.71445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -539.30802628 Eh
Dispersion correction -0.00865257 Eh
Final Single Point Energy -539.28631319 Eh
Nuclear Repulsion 519.65481158 Eh

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