GENERAL INFO

Title: 4c-F_DCM_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330913
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C28H33FO6
Calculation type: Single point
Method: DFT ( r2scan-3c )

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 H37 1.094470
C1 H36 1.095407
C1 C2 1.511465
C1 H38 1.092250
C2 C3 1.410158
C2 C35 1.396531
C3 C30 1.410676
C3 C4 1.543265
C4 F17 1.448528
C4 C5 1.530958
C4 C18 1.530684
C5 C14 1.404664
C5 C6 1.416133
C6 O7 1.358636
C6 C9 1.392739
O7 C8 1.429281
C8 H40 1.091184
C8 H39 1.097076
C8 H41 1.097078
C9 C10 1.393381
C9 H42 1.082018
C10 C13 1.389597
C10 O11 1.363339
O11 C12 1.431957
C12 H45 1.097058
C12 H43 1.090860
C12 H44 1.096917
C13 H46 1.079606
C13 C14 1.401028
C14 O15 1.359509
O15 C16 1.429248
C16 H48 1.096925
C16 H47 1.091655
C16 H49 1.097164
C18 C27 1.410061
C18 C19 1.410870
C19 C22 1.398945
C19 O20 1.358782
O20 C21 1.428757
C21 H52 1.097336
C21 H50 1.097216
C21 H51 1.091288
C22 H53 1.079641
C22 C23 1.391364
C23 C26 1.391240
C23 O24 1.363953
O24 C25 1.431875
C25 H55 1.097061
C25 H56 1.090939
C25 H54 1.096982
C26 C27 1.395170
C26 H57 1.082065
C27 O28 1.358385
O28 C29 1.428590
C29 H60 1.091771
C29 H59 1.096964
C29 H58 1.097165
C30 C32 1.398056
C30 C31 1.513046
C31 H63 1.094477
C31 H62 1.092075
C31 H61 1.094679
C32 H64 1.089070
C32 C33 1.390451
C33 C34 1.504580
C33 C35 1.391683
C34 H67 1.094267
C34 H66 1.094372
C34 H65 1.097389
C35 H68 1.088943

Solvation input

CPCM Dielectric -0.03154845Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -1637.66477583 Eh
Nuclear Repulsion 4182.67855149 Eh
Electronic Energy -5820.34332732 Eh
One Electron Energy -10565.55520850 Eh
Two Electron Energy 4745.21188119 Eh
Potential Energy -3268.01316100 Eh
Kinetic Energy 1630.34838518 Eh
Virial Ratio 2.00448762

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.06773 -0.43896 -0.37122
y -1.26976 -1.19747 -2.46723
z 8.37636 -7.43799 0.93837
μ [Debye] 6.77549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1637.66477583 Eh
Final Single Point Energy -1637.66147217
CPCM Dielectric -0.03154845 Eh
Nuclear Repulsion 4182.67855149 Eh

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