GENERAL INFO

Title: Acequinocyl_CONF107_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345158
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 1.366545
O1 C27 1.357717
O2 C18 1.214605
O3 C22 1.213556
O4 C27 1.200535
C5 H29 1.094269
C5 H30 1.093769
C5 C6 1.527202
C5 C7 1.531492
C6 H31 1.095389
C6 H32 1.094803
C6 C8 1.523434
C7 C9 1.525059
C7 H33 1.093866
C7 H34 1.094283
C8 H36 1.095112
C8 H35 1.094230
C8 C10 1.526414
C9 H37 1.094280
C9 H38 1.090976
C9 C11 1.521796
C10 H40 1.096577
C10 H39 1.095082
C10 C12 1.523096
C11 H41 1.092757
C11 H42 1.091572
C11 C13 1.537517
C12 H44 1.096099
C12 H43 1.095384
C12 C14 1.523092
C13 H46 1.091741
C13 C15 1.496858
C13 H45 1.089711
C14 C16 1.523133
C14 H48 1.095349
C14 H47 1.095288
C15 C18 1.488013
C15 C17 1.339936
C16 H50 1.094486
C16 C21 1.520888
C16 H49 1.094261
C17 C22 1.483128
C18 C19 1.480632
C19 C23 1.388371
C19 C20 1.396009
C20 C24 1.388509
C20 C22 1.471777
C21 H52 1.091614
C21 H51 1.090860
C21 H53 1.091930
C23 C25 1.387235
C23 H54 1.081301
C24 C26 1.386595
C24 H55 1.081566
C25 C26 1.387925
C25 H56 1.081484
C26 H57 1.081474
C27 C28 1.487610
C28 H60 1.088296
C28 H58 1.091842
C28 H59 1.085985

Solvation input

CPCM Dielectric -0.03276958Eh

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 -1234.88181661 Eh
Nuclear Repulsion 2836.29190435 Eh
Electronic Energy -4071.17372096 Eh
One Electron Energy -7319.09915296 Eh
Two Electron Energy 3247.92543200 Eh
Potential Energy -2464.18282249 Eh
Kinetic Energy 1229.30100588 Eh
Virial Ratio 2.00453982
Dispersion correction -0.037133422 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.69847 15.90675 0.20829
y -8.63647 8.80933 0.17286
z 27.67915 -27.86701 -0.18786
μ [Debye] 0.83746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88181661 Eh
Final Single Point Energy -1234.91895004
CPCM Dielectric -0.03276958 Eh
Nuclear Repulsion 2836.29190435 Eh
Dispersion correction -0.037133422 Eh

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