GENERAL INFO

Title: E034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200318
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H7FO2
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 1.484233
C1 O3 1.345339
C1 O2 1.209555
O3 C4 1.421792
C4 H5 1.098350
C4 H6 1.098344
C4 H7 1.094131
C8 C10 1.406159
C8 C9 1.404619
C9 C11 1.390223
C9 F18 1.332840
C10 C12 1.389234
C10 H14 1.090206
C11 C13 1.391139
C11 H15 1.091285
C12 C13 1.396182
C12 H16 1.091553
C13 H17 1.092292

Solvation input

CPCM Dielectric -0.01052002Eh

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 -559.41257208 Eh
Nuclear Repulsion 590.16892454 Eh
Electronic Energy -1149.58149662 Eh
One Electron Energy -1934.19150935 Eh
Two Electron Energy 784.61001272 Eh
Potential Energy -1117.16004302 Eh
Kinetic Energy 557.74747094 Eh
Virial Ratio 2.00298540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.10364 -3.63501 -0.53137
y -8.29739 6.74528 -1.55211
z 0.00033 -0.00021 0.00013
μ [Debye] 4.16994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -559.41257208 Eh
Final Single Point Energy -559.41257208
CPCM Dielectric -0.01052002 Eh
Nuclear Repulsion 590.16892454 Eh

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