GENERAL INFO

Title: Acequinocyl_CONF256_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345102
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 1.358996
O1 C17 1.366753
O2 C18 1.214397
O3 C22 1.213812
O4 C27 1.200473
C5 C7 1.528046
C5 H30 1.094177
C5 H29 1.095832
C5 C6 1.524834
C6 H32 1.095120
C6 C8 1.522681
C6 H31 1.094756
C7 H34 1.093640
C7 H33 1.094163
C7 C9 1.526227
C8 C10 1.523653
C8 H35 1.095360
C8 H36 1.095522
C9 H37 1.093810
C9 H38 1.094927
C9 C11 1.525216
C10 C12 1.522344
C10 H40 1.095692
C10 H39 1.095931
C11 H42 1.093461
C11 H41 1.091349
C11 C13 1.538527
C12 H44 1.095375
C12 C14 1.523205
C12 H43 1.095454
C13 C15 1.498273
C13 H45 1.091125
C13 H46 1.088689
C14 C16 1.523055
C14 H47 1.095724
C14 H48 1.095750
C15 C17 1.338016
C15 C18 1.488120
C16 C21 1.521244
C16 H49 1.094283
C16 H50 1.094198
C17 C22 1.482108
C18 C19 1.480549
C19 C23 1.388450
C19 C20 1.396007
C20 C24 1.388671
C20 C22 1.472680
C21 H52 1.090749
C21 H51 1.091697
C21 H53 1.091708
C23 H54 1.081389
C23 C25 1.387130
C24 C26 1.386755
C24 H55 1.081544
C25 C26 1.388155
C25 H56 1.081686
C26 H57 1.081418
C27 C28 1.487228
C28 H59 1.091719
C28 H58 1.088959
C28 H60 1.085944

Solvation input

CPCM Dielectric -0.03250760Eh

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 -1234.88323650 Eh
Nuclear Repulsion 2681.95963472 Eh
Electronic Energy -3916.84287121 Eh
One Electron Energy -7010.05182326 Eh
Two Electron Energy 3093.20895205 Eh
Potential Energy -2464.18197944 Eh
Kinetic Energy 1229.29874294 Eh
Virial Ratio 2.00454283
Dispersion correction -0.032760295 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.13274 30.21813 0.08539
y 3.65333 -3.48261 0.17071
z 39.92889 -39.91973 0.00917
μ [Debye] 0.48574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8832365 Eh
Final Single Point Energy -1234.91599679
CPCM Dielectric -0.0325076 Eh
Nuclear Repulsion 2681.95963472 Eh
Dispersion correction -0.032760295 Eh

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