GENERAL INFO

Title: Acequinocyl_CONF109_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345156
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 C17 1.366255
O1 C27 1.359780
O2 C18 1.214975
O3 C22 1.214056
O4 C27 1.200022
C5 H30 1.094547
C5 C6 1.526652
C5 H29 1.095944
C5 C7 1.522236
C6 H32 1.094428
C6 H31 1.095437
C6 C8 1.524432
C7 C9 1.525707
C7 H33 1.095530
C7 H34 1.091069
C8 C10 1.523117
C8 H36 1.096192
C8 H35 1.094592
C9 H37 1.093706
C9 H38 1.094535
C9 C11 1.528050
C10 H40 1.095553
C10 C12 1.522681
C10 H39 1.095399
C11 H42 1.093318
C11 H41 1.092022
C11 C13 1.537660
C12 C14 1.522566
C12 H44 1.095743
C12 H43 1.094379
C13 H46 1.091438
C13 H45 1.089799
C13 C15 1.496922
C14 H48 1.094532
C14 C16 1.527210
C14 H47 1.095641
C15 C17 1.338567
C15 C18 1.488607
C16 H50 1.093281
C16 H49 1.094843
C16 C21 1.522411
C17 C22 1.479407
C18 C19 1.481950
C19 C20 1.396363
C19 C23 1.389241
C20 C24 1.389031
C20 C22 1.472154
C21 H52 1.091995
C21 H53 1.090948
C21 H51 1.090950
C23 C25 1.386774
C23 H54 1.081359
C24 H55 1.081509
C24 C26 1.385825
C25 H56 1.081563
C25 C26 1.388064
C26 H57 1.081717
C27 C28 1.487381
C28 H60 1.092008
C28 H59 1.088679
C28 H58 1.085972

Solvation input

CPCM Dielectric -0.03305946Eh

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 -1234.88112995 Eh
Nuclear Repulsion 2761.05132045 Eh
Electronic Energy -3995.93245039 Eh
One Electron Energy -7168.04531479 Eh
Two Electron Energy 3172.11286439 Eh
Potential Energy -2464.19334086 Eh
Kinetic Energy 1229.31221091 Eh
Virial Ratio 2.00453011
Dispersion correction -0.035323914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.78526 16.70512 -0.08014
y 30.30632 -29.42272 0.88359
z 18.14276 -17.90590 0.23686
μ [Debye] 2.33412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88112995 Eh
Final Single Point Energy -1234.91645386
CPCM Dielectric -0.03305946 Eh
Nuclear Repulsion 2761.05132045 Eh
Dispersion correction -0.035323914 Eh

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