GENERAL INFO

Title: C_23_P_1_23_F_1_P_1_23_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486960
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FN2
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 1.009816
N1 H12 1.010830
N1 C2 1.304413
C2 F3 1.294797
C2 N4 1.301610
N4 C5 1.437058
N4 H13 1.014140
C5 C6 1.387363
C5 C10 1.387423
C6 C7 1.386024
C6 H14 1.082665
C7 C8 1.387931
C7 H15 1.080968
C8 H16 1.081259
C8 C9 1.387986
C9 H17 1.080992
C9 C10 1.386399
C10 H18 1.082708

Total SCF energy

Value Units
Total Energy -479.45253777 Eh
Nuclear Repulsion 505.62790735 Eh
Electronic Energy -985.08044512 Eh
One Electron Energy -1642.20695748 Eh
Two Electron Energy 657.12651236 Eh
Potential Energy -957.68101343 Eh
Kinetic Energy 478.22847567 Eh
Virial Ratio 2.00255958
MP2 Energy -480.36290437 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.90004 9.14001 1.23997
y 1.30057 -1.33939 -0.03881
z 3.53179 -3.00813 0.52366
μ [Debye] 3.42271

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.45253777 Eh
Dispersion correction -0.0119413 Eh
Final Single Point Energy -480.37484567 Eh
Nuclear Repulsion 505.62790735 Eh
MP2 Energy -480.36290437 Eh

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