GENERAL INFO

Title: 4a+_DCM_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330945
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C28H33O9
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 1

Bond distances

Atom1 Atom2 Distance
C1 H40 1.096075
C1 O2 1.435112
C1 H39 1.095879
C1 H38 1.090423
O2 C3 1.347832
C3 C4 1.390319
C3 C12 1.426579
C4 C5 1.396344
C4 H41 1.079569
C5 C8 1.400132
C5 O6 1.347065
O6 C7 1.438914
C7 H42 1.095487
C7 H43 1.095501
C7 H44 1.089978
C8 H45 1.082010
C8 C9 1.382522
C9 O10 1.349182
C9 C12 1.431375
O10 C11 1.434850
C11 H46 1.095992
C11 H48 1.096084
C11 H47 1.090489
C12 C13 1.439351
C13 C14 1.438200
C13 C26 1.439517
C14 C15 1.427409
C14 C23 1.432134
C15 C18 1.390077
C15 O16 1.347386
O16 C17 1.435265
C17 H51 1.095989
C17 H49 1.096093
C17 H50 1.090418
C18 H52 1.079618
C18 C19 1.396425
C19 O20 1.346733
C19 C22 1.400359
O20 C21 1.438928
C21 H55 1.095546
C21 H54 1.095474
C21 H53 1.089975
C22 H56 1.082096
C22 C23 1.382280
C23 O24 1.348589
O24 C25 1.434932
C25 H59 1.096140
C25 H58 1.090471
C25 H57 1.095875
C26 C35 1.431199
C26 C27 1.426615
C27 O28 1.347883
C27 C30 1.390455
O28 C29 1.434982
C29 H62 1.095965
C29 H61 1.090430
C29 H60 1.096036
C30 H63 1.079680
C30 C31 1.396266
C31 C34 1.400379
C31 O32 1.346934
O32 C33 1.438799
C33 H65 1.095642
C33 H64 1.089984
C33 H66 1.095474
C34 H67 1.082106
C34 C35 1.382461
C35 O36 1.348924
O36 C37 1.434780
C37 H70 1.095949
C37 H69 1.090488
C37 H68 1.096155

Solvation input

CPCM Dielectric -0.06415023Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
O 1.8240
H 1.3200

Total SCF energy

Value Units
Total Energy -1763.29340017 Eh
Nuclear Repulsion 4530.80863309 Eh
Electronic Energy -6294.10203325 Eh
One Electron Energy -11400.76874931 Eh
Two Electron Energy 5106.66671606 Eh
Potential Energy -3518.77666385 Eh
Kinetic Energy 1755.48326369 Eh
Virial Ratio 2.00444900

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.40294 -1.79683 0.60611
y -1.71953 1.28901 -0.43052
z -4.93221 3.76488 -1.16732
μ [Debye] 3.51776

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1763.29340017 Eh
Final Single Point Energy -1763.28452293
CPCM Dielectric -0.06415023 Eh
Nuclear Repulsion 4530.80863309 Eh

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