GENERAL INFO

Title: 4c-H_DCM_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337156
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C28H34O6
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 H37 1.092586
C1 H36 1.094276
C1 H35 1.095764
C1 C2 1.507081
C2 C9 1.400442
C2 C3 1.406827
C3 C4 1.413127
C3 C10 1.533611
C4 C6 1.394872
C4 C5 1.509073
C5 H39 1.093140
C5 H38 1.098224
C5 H40 1.095589
C6 H41 1.089198
C6 C7 1.393626
C7 C8 1.505606
C7 C9 1.390969
C8 H43 1.093680
C8 H42 1.095827
C8 H44 1.096663
C9 H45 1.089000
C10 C23 1.524219
C10 H46 1.093515
C10 C11 1.522224
C11 C16 1.400097
C11 C12 1.407675
C12 O21 1.366992
C12 C13 1.393483
C13 C14 1.394496
C13 H47 1.082436
C14 O19 1.367270
C14 C15 1.391666
C15 C16 1.402193
C15 H48 1.079968
C16 O17 1.359104
O17 C18 1.427163
C18 H51 1.091837
C18 H50 1.097398
C18 H49 1.097658
O19 C20 1.430666
C20 H52 1.097274
C20 H54 1.091083
C20 H53 1.097326
O21 C22 1.430024
C22 H55 1.097008
C22 H57 1.096951
C22 H56 1.091185
C23 C28 1.409747
C23 C24 1.400815
C24 C25 1.402951
C24 O33 1.361689
C25 C26 1.391096
C25 H58 1.079907
C26 O31 1.366538
C26 C27 1.394770
C27 H59 1.082439
C27 C28 1.392438
C28 O29 1.365726
O29 C30 1.429933
C30 H62 1.096976
C30 H60 1.096930
C30 H61 1.091166
O31 C32 1.430900
C32 H63 1.097260
C32 H65 1.091027
C32 H64 1.097231
O33 C34 1.427979
C34 H68 1.097306
C34 H66 1.091773
C34 H67 1.097462

Solvation input

CPCM Dielectric -0.02873146Eh

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 -1538.43695444 Eh
Nuclear Repulsion 3889.11918475 Eh
Electronic Energy -5427.55613919 Eh
One Electron Energy -9839.35477502 Eh
Two Electron Energy 4411.79863583 Eh
Potential Energy -3069.84825595 Eh
Kinetic Energy 1531.41130151 Eh
Virial Ratio 2.00458770

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.61812 2.80878 0.19066
y 5.04883 -6.18341 -1.13458
z 5.53408 -4.07323 1.46085
μ [Debye] 4.72645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1538.43695444 Eh
Final Single Point Energy -1538.4335334
CPCM Dielectric -0.02873146 Eh
Nuclear Repulsion 3889.11918475 Eh

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