GENERAL INFO

Title: E001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200351
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 1.546807
C1 C2 1.546176
C1 F13 1.346956
C1 F10 1.341542
C2 C3 1.539999
C2 F12 1.347047
C2 F11 1.343508
C3 O5 1.317930
C3 O4 1.201034
O5 C6 1.434985
C6 H7 1.096839
C6 H8 1.096718
C6 H9 1.092472
C14 F17 1.329514
C14 F16 1.329135
C14 F15 1.326842

Solvation input

CPCM Dielectric -0.00696712Eh

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 -1041.89126931 Eh
Nuclear Repulsion 1124.13491882 Eh
Electronic Energy -2166.02618813 Eh
One Electron Energy -3678.50386064 Eh
Two Electron Energy 1512.47767251 Eh
Potential Energy -2081.33101623 Eh
Kinetic Energy 1039.43974693 Eh
Virial Ratio 2.00235850

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.55659 17.44732 -1.10927
y -3.03683 2.15669 -0.88014
z 0.79616 -1.05284 -0.25668
μ [Debye] 3.65790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1041.89126931 Eh
CPCM Dielectric -0.00696712 Eh
Nuclear Repulsion 1124.13491882 Eh

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