GENERAL INFO

Title: Acequinocyl_CONF428_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345067
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 1.356351
O1 C17 1.367116
O2 C18 1.214487
O3 C22 1.213988
O4 C27 1.199392
C5 H29 1.094637
C5 H30 1.093587
C5 C7 1.526074
C5 C6 1.526415
C6 H32 1.094127
C6 H31 1.094640
C6 C8 1.525711
C7 H33 1.093859
C7 H34 1.093549
C7 C9 1.528297
C8 H35 1.093216
C8 C10 1.523218
C8 H36 1.094686
C9 H38 1.095019
C9 H37 1.094232
C9 C11 1.530992
C10 C12 1.522974
C10 H39 1.095725
C10 H40 1.095093
C11 H41 1.091480
C11 H42 1.091122
C11 C13 1.537779
C12 C14 1.521906
C12 H43 1.095378
C12 H44 1.095894
C13 H46 1.093262
C13 C15 1.494601
C13 H45 1.088622
C14 H47 1.095622
C14 H48 1.095723
C14 C16 1.522710
C15 C18 1.487055
C15 C17 1.339787
C16 H50 1.094745
C16 H49 1.094165
C16 C21 1.520850
C17 C22 1.482041
C18 C19 1.480878
C19 C23 1.388666
C19 C20 1.396077
C20 C24 1.388934
C20 C22 1.472635
C21 H53 1.090709
C21 H51 1.091868
C21 H52 1.092052
C23 C25 1.386682
C23 H54 1.081532
C24 C26 1.386165
C24 H55 1.081601
C25 H56 1.081560
C25 C26 1.388498
C26 H57 1.081807
C27 C28 1.488210
C28 H58 1.085797
C28 H59 1.089272
C28 H60 1.091423

Solvation input

CPCM Dielectric -0.03340612Eh

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 -1234.87897116 Eh
Nuclear Repulsion 2834.50423099 Eh
Electronic Energy -4069.38320215 Eh
One Electron Energy -7315.52822143 Eh
Two Electron Energy 3246.14501928 Eh
Potential Energy -2464.18923483 Eh
Kinetic Energy 1229.31026367 Eh
Virial Ratio 2.00452994
Dispersion correction -0.037755496 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.99814 18.10238 0.10424
y -2.03066 2.34286 0.31220
z 27.90580 -28.30773 -0.40193
μ [Debye] 1.32048

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87897116 Eh
Final Single Point Energy -1234.91672666
CPCM Dielectric -0.03340612 Eh
Nuclear Repulsion 2834.50423099 Eh
Dispersion correction -0.037755496 Eh

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