GENERAL INFO

Title: 4a-F_DCM_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330939
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C28H33FO9
Calculation type: Geometry optimization
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 H41 1.097344
C1 O2 1.428141
C1 H40 1.097455
C1 H39 1.091384
O2 C3 1.360778
C3 C12 1.407885
C3 C4 1.400947
C4 C5 1.390481
C4 H42 1.079609
C5 O6 1.365758
C5 C8 1.391969
O6 C7 1.431382
C7 H45 1.097060
C7 H43 1.097198
C7 H44 1.090987
C8 C9 1.394425
C8 H46 1.082078
C9 O10 1.360281
C9 C12 1.409083
O10 C11 1.428343
C11 H49 1.097304
C11 H47 1.097150
C11 H48 1.091672
C12 C13 1.532081
C13 C27 1.531461
C13 F26 1.450338
C13 C14 1.531337
C14 C15 1.407586
C14 C23 1.408856
C15 C18 1.400877
C15 O16 1.360912
O16 C17 1.428260
C17 H52 1.097432
C17 H50 1.091370
C17 H51 1.097393
C18 H53 1.079613
C18 C19 1.390472
C19 C22 1.392123
C19 O20 1.365625
O20 C21 1.431460
C21 H55 1.097173
C21 H54 1.090999
C21 H56 1.097090
C22 H57 1.082145
C22 C23 1.394265
C23 O24 1.360334
O24 C25 1.428431
C25 H58 1.097115
C25 H59 1.097334
C25 H60 1.091691
C27 C36 1.414393
C27 C28 1.402424
C28 C31 1.402418
C28 O29 1.361185
O29 C30 1.428423
C30 H61 1.097412
C30 H63 1.097153
C30 H62 1.091853
C31 C32 1.389007
C31 H64 1.079803
C32 O33 1.365523
C32 C35 1.393709
O33 C34 1.431263
C34 H66 1.097193
C34 H67 1.097055
C34 H65 1.090985
C35 C36 1.392686
C35 H68 1.082125
C36 O37 1.360030
O37 C38 1.428610
C38 H70 1.097312
C38 H69 1.091335
C38 H71 1.097276

Solvation input

CPCM Dielectric -0.04409131Eh

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 -1863.28104946 Eh
Nuclear Repulsion 4853.92983825 Eh
Electronic Energy -6717.21088771 Eh
One Electron Energy -12219.48365862 Eh
Two Electron Energy 5502.27277092 Eh
Potential Energy -3718.39566073 Eh
Kinetic Energy 1855.11461127 Eh
Virial Ratio 2.00440212

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.22635 -4.13293 1.09341
y -0.24111 0.16084 -0.08027
z -6.68721 5.75829 -0.92892
μ [Debye] 3.65250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1863.28104946 Eh
Final Single Point Energy -1863.2710221
CPCM Dielectric -0.04409131 Eh
Nuclear Repulsion 4853.92983825 Eh

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