GENERAL INFO

Title: Acequinocyl_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345051
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 1.365887
O1 C27 1.358460
O2 C18 1.214564
O3 C22 1.213986
O4 C27 1.200795
C5 H30 1.094413
C5 C6 1.525653
C5 H29 1.094599
C5 C7 1.530110
C6 H32 1.095358
C6 H31 1.095003
C6 C8 1.524057
C7 C9 1.525505
C7 H33 1.094059
C7 H34 1.094474
C8 H36 1.095102
C8 C10 1.526641
C8 H35 1.095378
C9 H37 1.093566
C9 H38 1.090902
C9 C11 1.524567
C10 H40 1.095722
C10 H39 1.094866
C10 C12 1.525114
C11 H41 1.092341
C11 H42 1.091279
C11 C13 1.536632
C12 H44 1.093953
C12 H43 1.096356
C12 C14 1.523843
C13 C15 1.496226
C13 H46 1.091666
C13 H45 1.089885
C14 H47 1.094619
C14 C16 1.526118
C14 H48 1.095576
C15 C18 1.489183
C15 C17 1.339678
C16 H50 1.094486
C16 C21 1.522120
C16 H49 1.093321
C17 C22 1.483677
C18 C19 1.480265
C19 C23 1.388672
C19 C20 1.395763
C20 C24 1.388838
C20 C22 1.471594
C21 H52 1.091977
C21 H51 1.091126
C21 H53 1.090416
C23 C25 1.386944
C23 H54 1.081302
C24 C26 1.386504
C24 H55 1.081487
C25 H56 1.081520
C25 C26 1.387831
C26 H57 1.081466
C27 C28 1.486635
C28 H59 1.088422
C28 H60 1.092149
C28 H58 1.086023

Solvation input

CPCM Dielectric -0.03248712Eh

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 -1234.88174543 Eh
Nuclear Repulsion 2873.68084387 Eh
Electronic Energy -4108.56258930 Eh
One Electron Energy -7394.14022126 Eh
Two Electron Energy 3285.57763196 Eh
Potential Energy -2464.18129162 Eh
Kinetic Energy 1229.29954619 Eh
Virial Ratio 2.00454096
Dispersion correction -0.038763332 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.62226 11.75542 0.13316
y -11.20414 11.44249 0.23835
z 26.52993 -26.91409 -0.38417
μ [Debye] 1.19795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88174543 Eh
Final Single Point Energy -1234.92050876
CPCM Dielectric -0.03248712 Eh
Nuclear Repulsion 2873.68084387 Eh
Dispersion correction -0.038763332 Eh

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