GENERAL INFO

Title: Acequinocyl_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345066
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 1.355707
O1 C17 1.366749
O2 C18 1.214701
O3 C22 1.214205
O4 C27 1.200186
C5 C6 1.525814
C5 H30 1.094885
C5 H29 1.093448
C5 C7 1.522685
C6 H31 1.095395
C6 H32 1.094669
C6 C8 1.526360
C7 C9 1.528746
C7 H34 1.091494
C7 H33 1.094696
C8 C10 1.523340
C8 H36 1.095277
C8 H35 1.094773
C9 C11 1.529651
C9 H37 1.094025
C9 H38 1.094334
C10 H39 1.095650
C10 H40 1.095545
C10 C12 1.523366
C11 C13 1.537948
C11 H42 1.092128
C11 H41 1.092524
C12 C14 1.524346
C12 H43 1.096492
C12 H44 1.094363
C13 C15 1.495424
C13 H46 1.089866
C13 H45 1.090540
C14 H48 1.095697
C14 H47 1.094639
C14 C16 1.525565
C15 C18 1.488328
C15 C17 1.339522
C16 H49 1.093250
C16 H50 1.094517
C16 C21 1.521523
C17 C22 1.480057
C18 C19 1.481142
C19 C23 1.388806
C19 C20 1.396708
C20 C22 1.473171
C20 C24 1.388793
C21 H51 1.090809
C21 H52 1.090959
C21 H53 1.092067
C23 C25 1.386615
C23 H54 1.081319
C24 C26 1.386465
C24 H55 1.081551
C25 H56 1.081511
C25 C26 1.387826
C26 H57 1.081445
C27 C28 1.488015
C28 H60 1.085937
C28 H58 1.088921
C28 H59 1.091654

Solvation input

CPCM Dielectric -0.03240822Eh

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 -1234.88020391 Eh
Nuclear Repulsion 2807.80958687 Eh
Electronic Energy -4042.68979078 Eh
One Electron Energy -7262.31167489 Eh
Two Electron Energy 3219.62188411 Eh
Potential Energy -2464.18118296 Eh
Kinetic Energy 1229.30097905 Eh
Virial Ratio 2.00453853
Dispersion correction -0.036428319 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.69425 19.86682 0.17257
y -4.74345 5.01195 0.26850
z 26.70537 -27.15606 -0.45069
μ [Debye] 1.40374

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88020391 Eh
Final Single Point Energy -1234.91663223
CPCM Dielectric -0.03240822 Eh
Nuclear Repulsion 2807.80958687 Eh
Dispersion correction -0.036428319 Eh

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