GENERAL INFO

Title: Acequinocyl_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345117
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 1.356272
O1 C17 1.367369
O2 C18 1.214682
O3 C22 1.213921
O4 C27 1.200902
C5 H30 1.094527
C5 H29 1.094219
C5 C7 1.522453
C5 C6 1.525639
C6 C8 1.525231
C6 H31 1.095359
C6 H32 1.094828
C7 H34 1.092145
C7 H33 1.095677
C7 C9 1.524808
C8 H35 1.094876
C8 C10 1.523111
C8 H36 1.096533
C9 H38 1.095341
C9 H37 1.093705
C9 C11 1.528464
C10 H40 1.095697
C10 H39 1.095306
C10 C12 1.522100
C11 H42 1.092109
C11 H41 1.091672
C11 C13 1.537223
C12 H43 1.095865
C12 C14 1.521911
C12 H44 1.095278
C13 C15 1.495904
C13 H46 1.092708
C13 H45 1.088953
C14 H47 1.095448
C14 H48 1.095623
C14 C16 1.523455
C15 C18 1.487928
C15 C17 1.339398
C16 H50 1.094599
C16 C21 1.520941
C16 H49 1.094396
C17 C22 1.481261
C18 C19 1.481755
C19 C23 1.389088
C19 C20 1.396146
C20 C24 1.388957
C20 C22 1.471974
C21 H52 1.090765
C21 H51 1.091735
C21 H53 1.091668
C23 C25 1.386981
C23 H54 1.081451
C24 C26 1.385827
C24 H55 1.081530
C25 H56 1.081544
C25 C26 1.388320
C26 H57 1.081615
C27 C28 1.487913
C28 H60 1.088426
C28 H59 1.086093
C28 H58 1.092120

Solvation input

CPCM Dielectric -0.03281788Eh

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 -1234.88260794 Eh
Nuclear Repulsion 2767.34804201 Eh
Electronic Energy -4002.23064996 Eh
One Electron Energy -7181.26461818 Eh
Two Electron Energy 3179.03396822 Eh
Potential Energy -2464.19145521 Eh
Kinetic Energy 1229.30884726 Eh
Virial Ratio 2.00453406
Dispersion correction -0.034952277 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.25463 24.44009 0.18546
y -2.41572 2.66844 0.25271
z 30.66535 -30.92719 -0.26185
μ [Debye] 1.03818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88260794 Eh
Final Single Point Energy -1234.91756022
CPCM Dielectric -0.03281788 Eh
Nuclear Repulsion 2767.34804201 Eh
Dispersion correction -0.034952277 Eh

Report data Creative Commons License
This HTML file Creative Commons License