GENERAL INFO

Title: Acequinocyl_CONF219_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345113
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 1.366056
O1 C27 1.359753
O2 C18 1.214502
O3 C22 1.214029
O4 C27 1.200836
C5 H30 1.094470
C5 C6 1.525477
C5 C7 1.527220
C5 H29 1.096043
C6 H32 1.095706
C6 C8 1.523024
C6 H31 1.093521
C7 H34 1.093502
C7 H33 1.094491
C7 C9 1.525545
C8 C10 1.526203
C8 H36 1.094762
C8 H35 1.095792
C9 C11 1.524640
C9 H38 1.094007
C9 H37 1.093890
C10 H40 1.096182
C10 H39 1.094918
C10 C12 1.525357
C11 H41 1.091258
C11 H42 1.093537
C11 C13 1.538529
C12 H44 1.095675
C12 H43 1.094993
C12 C14 1.523989
C13 C15 1.499470
C13 H46 1.088233
C13 H45 1.092112
C14 H48 1.094809
C14 H47 1.095971
C14 C16 1.525303
C15 C17 1.338411
C15 C18 1.489477
C16 C21 1.521976
C16 H49 1.094565
C16 H50 1.093511
C17 C22 1.481411
C18 C19 1.481660
C19 C23 1.389254
C19 C20 1.396171
C20 C24 1.389254
C20 C22 1.471956
C21 H51 1.092071
C21 H53 1.090767
C21 H52 1.090915
C23 C25 1.387167
C23 H54 1.081246
C24 C26 1.386215
C24 H55 1.081433
C25 H56 1.081522
C25 C26 1.388181
C26 H57 1.081499
C27 C28 1.486360
C28 H58 1.085854
C28 H59 1.088767
C28 H60 1.091832

Solvation input

CPCM Dielectric -0.03246821Eh

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 -1234.88132696 Eh
Nuclear Repulsion 2800.52738600 Eh
Electronic Energy -4035.40871296 Eh
One Electron Energy -7247.33177607 Eh
Two Electron Energy 3211.92306312 Eh
Potential Energy -2464.17312659 Eh
Kinetic Energy 1229.29179963 Eh
Virial Ratio 2.00454695
Dispersion correction -0.036679779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.16439 18.26463 0.10024
y -3.74369 4.02573 0.28205
z 32.59210 -32.84748 -0.25539
μ [Debye] 1.00013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88132696 Eh
Final Single Point Energy -1234.91800674
CPCM Dielectric -0.03246821 Eh
Nuclear Repulsion 2800.527386 Eh
Dispersion correction -0.036679779 Eh

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