GENERAL INFO

Title: Acequinocyl_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345044
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 1.364653
O1 C27 1.359054
O2 C18 1.214511
O3 C22 1.214116
O4 C27 1.200533
C5 H30 1.093953
C5 C6 1.525881
C5 C7 1.529135
C5 H29 1.095861
C6 H32 1.095592
C6 H31 1.093388
C6 C8 1.523619
C7 H34 1.093054
C7 H33 1.093548
C7 C9 1.527728
C8 H36 1.094397
C8 C10 1.527456
C8 H35 1.095734
C9 H37 1.093953
C9 H38 1.091138
C9 C11 1.523684
C10 H40 1.096366
C10 H39 1.094642
C10 C12 1.525726
C11 H41 1.091672
C11 H42 1.093151
C11 C13 1.539811
C12 H43 1.095641
C12 H44 1.095094
C12 C14 1.523018
C13 H45 1.093655
C13 C15 1.501880
C13 H46 1.088096
C14 C16 1.523402
C14 H47 1.095571
C14 H48 1.095265
C15 C18 1.490539
C15 C17 1.339568
C16 H49 1.094150
C16 H50 1.094618
C16 C21 1.520936
C17 C22 1.482770
C18 C19 1.482150
C19 C23 1.389131
C19 C20 1.395304
C20 C24 1.389061
C20 C22 1.471127
C21 H51 1.092073
C21 H53 1.091723
C21 H52 1.090824
C23 C25 1.386915
C23 H54 1.081102
C24 C26 1.386292
C24 H55 1.081678
C25 C26 1.388192
C25 H56 1.081540
C26 H57 1.081436
C27 C28 1.486540
C28 H58 1.087903
C28 H59 1.091737
C28 H60 1.085964

Solvation input

CPCM Dielectric -0.03226791Eh

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 -1234.88018072 Eh
Nuclear Repulsion 2869.14625155 Eh
Electronic Energy -4104.02643227 Eh
One Electron Energy -7384.86013502 Eh
Two Electron Energy 3280.83370275 Eh
Potential Energy -2464.17125805 Eh
Kinetic Energy 1229.29107732 Eh
Virial Ratio 2.00454661
Dispersion correction -0.039073652 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.14226 14.34378 0.20152
y -8.63946 8.83143 0.19197
z 23.76291 -24.17726 -0.41435
μ [Debye] 1.26874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88018072 Eh
Final Single Point Energy -1234.91925437
CPCM Dielectric -0.03226791 Eh
Nuclear Repulsion 2869.14625155 Eh
Dispersion correction -0.039073652 Eh

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