GENERAL INFO

Title: Acequinocyl_CONF320_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345085
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 1.368076
O1 C27 1.357350
O2 C18 1.214435
O3 C22 1.213826
O4 C27 1.201011
C5 C6 1.529870
C5 H30 1.094210
C5 C7 1.528879
C5 H29 1.094151
C6 H31 1.094933
C6 C8 1.524349
C6 H32 1.094428
C7 H34 1.094010
C7 H33 1.094875
C7 C9 1.522022
C8 C10 1.525241
C8 H36 1.094677
C8 H35 1.094869
C9 H38 1.094475
C9 H37 1.092129
C9 C11 1.523973
C10 H40 1.095983
C10 H39 1.095549
C10 C12 1.524933
C11 H41 1.092644
C11 H42 1.092429
C11 C13 1.537300
C12 H44 1.094825
C12 H43 1.095592
C12 C14 1.523710
C13 C15 1.498110
C13 H46 1.089326
C13 H45 1.090317
C14 H47 1.094702
C14 H48 1.095852
C14 C16 1.523574
C15 C17 1.337671
C15 C18 1.489185
C16 C21 1.520691
C16 H49 1.094481
C16 H50 1.094486
C17 C22 1.480989
C18 C19 1.481266
C19 C23 1.388896
C19 C20 1.396143
C20 C24 1.388895
C20 C22 1.472610
C21 H52 1.091798
C21 H51 1.091741
C21 H53 1.090865
C23 H54 1.081401
C23 C25 1.386849
C24 C26 1.386109
C24 H55 1.081465
C25 H56 1.081527
C25 C26 1.388334
C26 H57 1.081466
C27 C28 1.487484
C28 H60 1.088665
C28 H58 1.091970
C28 H59 1.085948

Solvation input

CPCM Dielectric -0.03251520Eh

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 -1234.88146721 Eh
Nuclear Repulsion 2832.16908917 Eh
Electronic Energy -4067.05055638 Eh
One Electron Energy -7311.13396799 Eh
Two Electron Energy 3244.08341161 Eh
Potential Energy -2464.18226881 Eh
Kinetic Energy 1229.30080160 Eh
Virial Ratio 2.00453971
Dispersion correction -0.036565357 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.34812 17.49790 0.14978
y -15.18999 15.32355 0.13356
z 30.43537 -30.65617 -0.22081
μ [Debye] 0.75841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88146721 Eh
Final Single Point Energy -1234.91803257
CPCM Dielectric -0.0325152 Eh
Nuclear Repulsion 2832.16908917 Eh
Dispersion correction -0.036565357 Eh

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