GENERAL INFO

Title: E002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200350
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C5H3F7O2
Calculation type: Single point
Method: RKS

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C14 1.546829
C1 C2 1.546175
C1 F13 1.346976
C1 F10 1.341503
C2 C3 1.539991
C2 F12 1.346980
C2 F11 1.343551
C3 O5 1.317930
C3 O4 1.201035
O5 C6 1.434990
C6 H7 1.096843
C6 H8 1.096720
C6 H9 1.092469
C14 F17 1.329494
C14 F16 1.329136
C14 F15 1.326857

Solvation input

CPCM Dielectric -0.00697747Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
F 1.7300

Total SCF energy

Value Units
Total Energy -1041.89127950 Eh
Nuclear Repulsion 1124.12242751 Eh
Electronic Energy -2166.01370702 Eh
One Electron Energy -3678.47734690 Eh
Two Electron Energy 1512.46363989 Eh
Potential Energy -2081.33102220 Eh
Kinetic Energy 1039.43974269 Eh
Virial Ratio 2.00235852

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.55903 17.44996 -1.10908
y -3.03301 2.15393 -0.87909
z 0.79522 -1.05354 -0.25832
μ [Debye] 3.65663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1041.8912795 Eh
CPCM Dielectric -0.00697747 Eh
Nuclear Repulsion 1124.12242751 Eh

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