GENERAL INFO

Title: C_23_P_1_23_F_1_P_1_23_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486959
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FN2
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
N1 H11 1.009816
N1 H12 1.010830
N1 C2 1.304412
C2 F3 1.294799
C2 N4 1.301610
N4 C5 1.437059
N4 H13 1.014140
C5 C6 1.387362
C5 C10 1.387424
C6 C7 1.386025
C6 H14 1.082665
C7 C8 1.387930
C7 H15 1.080967
C8 H16 1.081260
C8 C9 1.387986
C9 H17 1.080991
C9 C10 1.386399
C10 H18 1.082709

Total SCF energy

Value Units
Total Energy -479.67098289 Eh
Nuclear Repulsion 505.63855867 Eh
Electronic Energy -985.30954156 Eh
One Electron Energy -1642.03640175 Eh
Two Electron Energy 656.72686019 Eh
Potential Energy -955.92218293 Eh
Kinetic Energy 476.25120004 Eh
Virial Ratio 2.00718063

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.90004 9.23145 1.33141
y 1.30057 -1.34393 -0.04335
z 3.53179 -2.96469 0.56710
μ [Debye] 3.68003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.67098289 Eh
Dispersion correction -0.01038446 Eh
Final Single Point Energy -479.6499136 Eh
Nuclear Repulsion 505.63855867 Eh

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