GENERAL INFO

Title: E051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200302
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H3F5O2
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 C8 1.490382
C1 O3 1.334076
C1 O2 1.207077
O3 C4 1.427194
C4 H5 1.097654
C4 H6 1.097555
C4 H7 1.093447
C8 C9 1.401787
C8 C10 1.401554
C9 C11 1.390995
C9 F18 1.324757
C10 C12 1.391669
C10 F16 1.325722
C11 C13 1.392208
C11 F17 1.326326
C12 C13 1.391663
C12 F14 1.326685
C13 F15 1.321786

Solvation input

CPCM Dielectric -0.00915847Eh

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 -956.43947621 Eh
Nuclear Repulsion 1046.01904060 Eh
Electronic Energy -2002.45851681 Eh
One Electron Energy -3396.42207248 Eh
Two Electron Energy 1393.96355567 Eh
Potential Energy -1910.45854264 Eh
Kinetic Energy 954.01906644 Eh
Virial Ratio 2.00253707

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.09295 18.50596 -0.58699
y -0.70117 0.02321 -0.67796
z 1.03281 -0.60015 0.43265
μ [Debye] 2.53082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -956.43947621 Eh
Final Single Point Energy -956.43947621
CPCM Dielectric -0.00915847 Eh
Nuclear Repulsion 1046.0190406 Eh

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