GENERAL INFO

Title: Acequinocyl_CONF305_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345089
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C27 1.357765
O1 C17 1.367785
O2 C18 1.214566
O3 C22 1.213537
O4 C27 1.201165
C5 C7 1.523347
C5 H30 1.095149
C5 H29 1.094584
C5 C6 1.522911
C6 H31 1.094018
C6 H32 1.095570
C6 C8 1.523612
C7 H33 1.095475
C7 H34 1.094416
C7 C9 1.523508
C8 C10 1.525797
C8 H35 1.096019
C8 H36 1.094500
C9 H37 1.094015
C9 H38 1.094860
C9 C11 1.524366
C10 H40 1.095557
C10 H39 1.094545
C10 C12 1.524718
C11 H41 1.091337
C11 H42 1.093275
C11 C13 1.536486
C12 H43 1.096247
C12 C14 1.523111
C12 H44 1.094373
C13 H45 1.091839
C13 C15 1.496581
C13 H46 1.088744
C14 C16 1.522991
C14 H47 1.095577
C14 H48 1.095622
C15 C18 1.488260
C15 C17 1.339087
C16 H50 1.094296
C16 H49 1.094310
C16 C21 1.521152
C17 C22 1.483302
C18 C19 1.481424
C19 C20 1.395906
C19 C23 1.389001
C20 C22 1.472255
C20 C24 1.388974
C21 H53 1.091650
C21 H52 1.091753
C21 H51 1.090870
C23 C25 1.386777
C23 H54 1.081360
C24 C26 1.386122
C24 H55 1.081542
C25 H56 1.081501
C25 C26 1.388244
C26 H57 1.081456
C27 C28 1.488015
C28 H59 1.087801
C28 H58 1.092456
C28 H60 1.086852

Solvation input

CPCM Dielectric -0.03289348Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.88541814 Eh
Nuclear Repulsion 2601.11606087 Eh
Electronic Energy -3836.00147901 Eh
One Electron Energy -6848.12753735 Eh
Two Electron Energy 3012.12605834 Eh
Potential Energy -2464.18468838 Eh
Kinetic Energy 1229.29927024 Eh
Virial Ratio 2.00454417
Dispersion correction -0.030794480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.74155 32.73085 -0.01070
y -41.88243 42.24094 0.35851
z 47.14894 -47.06726 0.08168
μ [Debye] 0.93501

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88541814 Eh
Final Single Point Energy -1234.91621262
CPCM Dielectric -0.03289348 Eh
Nuclear Repulsion 2601.11606087 Eh
Dispersion correction -0.030794480 Eh

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