GENERAL INFO

Title: E043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200309
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 1.481932
C1 O3 1.342342
C1 O2 1.211874
O3 C4 1.422546
C4 H5 1.098290
C4 H6 1.098266
C4 H7 1.094055
C8 C10 1.402626
C8 C9 1.402065
C9 C11 1.389038
C9 H14 1.091907
C10 C12 1.390222
C10 H15 1.090791
C11 C13 1.391256
C11 H16 1.091129
C12 C13 1.390901
C12 H17 1.091156
C13 F18 1.337629

Solvation input

CPCM Dielectric -0.00887548Eh

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 -559.41906701 Eh
Nuclear Repulsion 575.07779961 Eh
Electronic Energy -1134.49686662 Eh
One Electron Energy -1903.74655503 Eh
Two Electron Energy 769.24968841 Eh
Potential Energy -1117.17292237 Eh
Kinetic Energy 557.75385536 Eh
Virial Ratio 2.00298557

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.29077 11.00530 -0.28547
y -1.54210 0.70430 -0.83781
z 0.00013 -0.00019 -0.00006
μ [Debye] 2.24976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -559.41906701 Eh
Final Single Point Energy -559.41906701
CPCM Dielectric -0.00887548 Eh
Nuclear Repulsion 575.07779961 Eh

Report data Creative Commons License
This HTML file Creative Commons License