GENERAL INFO

Title: Acequinocyl_CONF110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345154
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 1.367902
O1 C27 1.357693
O2 C18 1.214926
O3 C22 1.214424
O4 C27 1.199976
C5 H30 1.095076
C5 C6 1.526088
C5 H29 1.094258
C5 C7 1.524200
C6 H31 1.095509
C6 C8 1.524610
C6 H32 1.094655
C7 C9 1.526971
C7 H33 1.095057
C7 H34 1.091607
C8 C10 1.523863
C8 H35 1.093014
C8 H36 1.096454
C9 C11 1.526449
C9 H37 1.094499
C9 H38 1.094523
C10 H40 1.095839
C10 H39 1.094682
C10 C12 1.526128
C11 H42 1.092345
C11 C13 1.535484
C11 H41 1.091181
C12 H44 1.096239
C12 H43 1.093602
C12 C14 1.525520
C13 C15 1.498195
C13 H46 1.089288
C13 H45 1.092734
C14 C16 1.526457
C14 H47 1.096285
C14 H48 1.093582
C15 C18 1.488794
C15 C17 1.338227
C16 C21 1.522294
C16 H49 1.094374
C16 H50 1.093459
C17 C22 1.478206
C18 C19 1.482306
C19 C20 1.396855
C19 C23 1.389516
C20 C24 1.388871
C20 C22 1.472540
C21 H51 1.092013
C21 H52 1.090837
C21 H53 1.090710
C23 H54 1.081432
C23 C25 1.386478
C24 C26 1.385855
C24 H55 1.081595
C25 C26 1.388325
C25 H56 1.081515
C26 H57 1.081417
C27 C28 1.488148
C28 H59 1.089687
C28 H60 1.085795
C28 H58 1.091340

Solvation input

CPCM Dielectric -0.03359063Eh

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 -1234.87988437 Eh
Nuclear Repulsion 2805.77262228 Eh
Electronic Energy -4040.65250665 Eh
One Electron Energy -7257.38255007 Eh
Two Electron Energy 3216.73004342 Eh
Potential Energy -2464.18314090 Eh
Kinetic Energy 1229.30325653 Eh
Virial Ratio 2.00453641
Dispersion correction -0.036915409 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.29216 19.03430 -0.25785
y 3.13242 -3.22054 -0.08812
z 33.26873 -32.36931 0.89942
μ [Debye] 2.38876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87988437 Eh
Final Single Point Energy -1234.91679977
CPCM Dielectric -0.03359063 Eh
Nuclear Repulsion 2805.77262228 Eh
Dispersion correction -0.036915409 Eh

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