GENERAL INFO

Title: E044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200308
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H7F3O2
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 1.487003
C1 O3 1.339431
C1 O2 1.210770
O3 C4 1.423740
C4 H6 1.098095
C4 H5 1.098090
C4 H7 1.093812
C8 C9 1.401613
C8 C10 1.399616
C9 C11 1.387657
C9 H14 1.091627
C10 C12 1.391849
C10 H15 1.090490
C11 C13 1.399141
C11 H16 1.092427
C12 C13 1.395101
C12 H17 1.090959
C13 C18 1.499371
C18 F20 1.346426
C18 F19 1.345243
C18 F21 1.338973

Solvation input

CPCM Dielectric -0.00951189Eh

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 -797.28328450 Eh
Nuclear Repulsion 884.26845701 Eh
Electronic Energy -1681.55174150 Eh
One Electron Energy -2849.67296511 Eh
Two Electron Energy 1168.12122360 Eh
Potential Energy -1592.35893255 Eh
Kinetic Energy 795.07564805 Eh
Virial Ratio 2.00277664

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.57135 23.57667 -0.99468
y -1.44456 0.58712 -0.85743
z -0.02710 0.01767 -0.00943
μ [Debye] 3.33805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -797.2832845 Eh
Final Single Point Energy -797.2832845
CPCM Dielectric -0.00951189 Eh
Nuclear Repulsion 884.26845701 Eh

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