GENERAL INFO

Title: E078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200275
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C7H3F11O2
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 1.541937
C1 O3 1.319648
C1 O2 1.199244
O3 C4 1.435303
C4 H6 1.096670
C4 H5 1.096668
C4 H7 1.092429
C8 C9 1.550134
C8 F13 1.346441
C8 F14 1.342671
C9 C10 1.551852
C9 F16 1.347324
C9 F15 1.342298
C10 C11 1.552250
C10 F17 1.342935
C10 F18 1.342484
C11 C12 1.549820
C11 F20 1.343442
C11 F19 1.339593
C12 F22 1.330059
C12 F23 1.327593
C12 F21 1.326073

Solvation input

CPCM Dielectric -0.00694887Eh

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 -1517.57060778 Eh
Nuclear Repulsion 2034.62329732 Eh
Electronic Energy -3552.19390510 Eh
One Electron Energy -6154.31082420 Eh
Two Electron Energy 2602.11691910 Eh
Potential Energy -3031.63084682 Eh
Kinetic Energy 1514.06023904 Eh
Virial Ratio 2.00231851

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.22004 23.29879 -0.92125
y 5.35208 -4.29860 1.05348
z -1.44918 1.68299 0.23381
μ [Debye] 3.60648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1517.57060778 Eh
Final Single Point Energy -1517.57060778
CPCM Dielectric -0.00694887 Eh
Nuclear Repulsion 2034.62329732 Eh

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