GENERAL INFO

Title: Acequinocyl_CONF97_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345036
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 1.356490
O1 C17 1.368229
O2 C18 1.214435
O3 C22 1.213964
O4 C27 1.201002
C5 H30 1.094146
C5 H29 1.094603
C5 C7 1.523296
C5 C6 1.528006
C6 C8 1.527580
C6 H31 1.094535
C6 H32 1.095179
C7 C9 1.524685
C7 H34 1.090214
C7 H33 1.096168
C8 C10 1.525131
C8 H35 1.093924
C8 H36 1.095509
C9 C11 1.528951
C9 H37 1.093926
C9 H38 1.095431
C10 H40 1.095708
C10 H39 1.093818
C10 C12 1.525055
C11 H42 1.092203
C11 H41 1.091729
C11 C13 1.538738
C12 H44 1.093303
C12 C14 1.526626
C12 H43 1.096517
C13 C15 1.495267
C13 H46 1.092744
C13 H45 1.088892
C14 C16 1.524918
C14 H48 1.094578
C14 H47 1.095871
C15 C18 1.489100
C15 C17 1.338830
C16 C21 1.521616
C16 H50 1.095029
C16 H49 1.093213
C17 C22 1.481228
C18 C19 1.480604
C19 C23 1.388621
C19 C20 1.395939
C20 C24 1.388723
C20 C22 1.472858
C21 H52 1.091805
C21 H53 1.090854
C21 H51 1.091887
C23 H54 1.081664
C23 C25 1.387350
C24 H55 1.081647
C24 C26 1.386441
C25 H56 1.081758
C25 C26 1.388557
C26 H57 1.081540
C27 C28 1.487980
C28 H60 1.086018
C28 H59 1.092179
C28 H58 1.089078

Solvation input

CPCM Dielectric -0.03326943Eh

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 -1234.87996250 Eh
Nuclear Repulsion 2802.19095748 Eh
Electronic Energy -4037.07091997 Eh
One Electron Energy -7250.83757951 Eh
Two Electron Energy 3213.76665954 Eh
Potential Energy -2464.17700084 Eh
Kinetic Energy 1229.29703834 Eh
Virial Ratio 2.00454156
Dispersion correction -0.037211649 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.36017 24.54929 0.18911
y -0.97603 1.16643 0.19040
z 31.30419 -31.35737 -0.05318
μ [Debye] 0.69537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8799625 Eh
Final Single Point Energy -1234.91717415
CPCM Dielectric -0.03326943 Eh
Nuclear Repulsion 2802.19095748 Eh
Dispersion correction -0.037211649 Eh

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