GENERAL INFO

Title: E039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200313
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H7FO2
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 C8 1.486246
C1 O3 1.339963
C1 O2 1.211110
O3 C4 1.423338
C4 H5 1.098176
C4 H6 1.098165
C4 H7 1.093930
C8 C10 1.401531
C8 C9 1.400126
C9 C11 1.385549
C9 H14 1.090995
C10 C12 1.393142
C10 H15 1.090332
C11 C13 1.390873
C11 F18 1.340482
C12 C13 1.394073
C12 H16 1.092023
C13 H17 1.091442

Solvation input

CPCM Dielectric -0.00910602Eh

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 -559.41778240 Eh
Nuclear Repulsion 577.57865045 Eh
Electronic Energy -1136.99643285 Eh
One Electron Energy -1908.79341452 Eh
Two Electron Energy 771.79698167 Eh
Potential Energy -1117.17069012 Eh
Kinetic Energy 557.75290772 Eh
Virial Ratio 2.00298497

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.92508 -9.55474 0.37034
y 5.75812 -4.29605 1.46206
z 0.00031 -0.00055 -0.00024
μ [Debye] 3.83364

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -559.4177824 Eh
CPCM Dielectric -0.00910602 Eh
Nuclear Repulsion 577.57865045 Eh

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