GENERAL INFO

Title: Acequinocyl_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345038
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 1.359524
O1 C17 1.366329
O2 C18 1.214953
O3 C22 1.214092
O4 C27 1.200035
C5 C6 1.526269
C5 C7 1.521676
C5 H29 1.094777
C5 H30 1.094645
C6 H32 1.094629
C6 H31 1.094707
C6 C8 1.527080
C7 C9 1.524709
C7 H34 1.091310
C7 H33 1.095918
C8 H36 1.094941
C8 C10 1.524640
C8 H35 1.094600
C9 H37 1.094164
C9 H38 1.094789
C9 C11 1.527649
C10 H40 1.096145
C10 C12 1.523209
C10 H39 1.095622
C11 H41 1.092017
C11 C13 1.536401
C11 H42 1.092714
C12 H44 1.095735
C12 H43 1.095965
C12 C14 1.522282
C13 H46 1.092025
C13 C15 1.497487
C13 H45 1.089339
C14 H48 1.095666
C14 H47 1.095421
C14 C16 1.523045
C15 C17 1.338098
C15 C18 1.487996
C16 H50 1.094212
C16 H49 1.094051
C16 C21 1.520684
C17 C22 1.480250
C18 C19 1.481287
C19 C23 1.388783
C19 C20 1.396557
C20 C24 1.388993
C20 C22 1.472728
C21 H52 1.091819
C21 H51 1.092042
C21 H53 1.090769
C23 H54 1.081404
C23 C25 1.386587
C24 C26 1.386283
C24 H55 1.081594
C25 H56 1.081819
C25 C26 1.387992
C26 H57 1.081442
C27 C28 1.487340
C28 H60 1.091743
C28 H58 1.085858
C28 H59 1.088986

Solvation input

CPCM Dielectric -0.03341742Eh

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 -1234.88134336 Eh
Nuclear Repulsion 2783.71963768 Eh
Electronic Energy -4018.60098104 Eh
One Electron Energy -7213.34973363 Eh
Two Electron Energy 3194.74875260 Eh
Potential Energy -2464.19211760 Eh
Kinetic Energy 1229.31077424 Eh
Virial Ratio 2.00453146
Dispersion correction -0.035902995 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.09890 17.11507 0.01617
y 7.17976 -6.96554 0.21422
z 33.33357 -32.83380 0.49977
μ [Debye] 1.38270

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88134336 Eh
Final Single Point Energy -1234.91724635
CPCM Dielectric -0.03341742 Eh
Nuclear Repulsion 2783.71963768 Eh
Dispersion correction -0.035902995 Eh

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