GENERAL INFO

Title: E027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200325
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C4H2F6O2
Calculation type: Single point
Method: DFT ( wB97M-V )

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 C4 1.536407
C1 O3 1.329299
C1 O2 1.196861
O3 C8 1.425310
C4 F7 1.335478
C4 F6 1.334608
C4 F5 1.324980
C8 C11 1.504004
C8 H9 1.098487
C8 H10 1.098210
C11 F13 1.337904
C11 F14 1.337628
C11 F12 1.336978

Solvation input

CPCM Dielectric -0.00899704Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -903.34069818 Eh
Nuclear Repulsion 807.84710281 Eh
Electronic Energy -1711.18780099 Eh
One Electron Energy -2855.83844802 Eh
Two Electron Energy 1144.65064703 Eh
Potential Energy -1804.56285186 Eh
Kinetic Energy 901.22215368 Eh
Virial Ratio 2.00235075

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.85777 1.39878 -0.45899
y 5.39097 -4.87906 0.51191
z 0.35486 -0.25906 0.09580
μ [Debye] 1.76449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -903.34069818 Eh
Final Single Point Energy -903.34069818
CPCM Dielectric -0.00899704 Eh
Nuclear Repulsion 807.84710281 Eh

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