GENERAL INFO

Title: Acequinocyl_CONF162_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345133
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 1.356649
O1 C17 1.366566
O2 C18 1.214808
O3 C22 1.213337
O4 C27 1.200429
C5 H30 1.094390
C5 H29 1.094329
C5 C6 1.528170
C5 C7 1.528269
C6 H32 1.094074
C6 H31 1.094519
C6 C8 1.523834
C7 H34 1.094482
C7 C9 1.523750
C7 H33 1.094487
C8 C10 1.524608
C8 H35 1.095793
C8 H36 1.092683
C9 H38 1.092817
C9 C11 1.521830
C9 H37 1.095709
C10 C12 1.527739
C10 H40 1.094332
C10 H39 1.095437
C11 H42 1.092648
C11 H41 1.092884
C11 C13 1.535246
C12 H44 1.093585
C12 H43 1.095878
C12 C14 1.526231
C13 H46 1.091606
C13 H45 1.089552
C13 C15 1.496509
C14 H48 1.096821
C14 C16 1.526530
C14 H47 1.093144
C15 C18 1.488231
C15 C17 1.339699
C16 H49 1.092783
C16 C21 1.521812
C16 H50 1.094767
C17 C22 1.482852
C18 C19 1.481003
C19 C23 1.389104
C19 C20 1.395623
C20 C24 1.389305
C20 C22 1.473411
C21 H53 1.092603
C21 H52 1.091162
C21 H51 1.091051
C23 H54 1.081418
C23 C25 1.386813
C24 C26 1.386052
C24 H55 1.081541
C25 H56 1.081508
C25 C26 1.388210
C26 H57 1.081462
C27 C28 1.487965
C28 H60 1.091826
C28 H59 1.089369
C28 H58 1.085968

Solvation input

CPCM Dielectric -0.03275591Eh

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 -1234.88237791 Eh
Nuclear Repulsion 2817.83649501 Eh
Electronic Energy -4052.71887292 Eh
One Electron Energy -7282.32110211 Eh
Two Electron Energy 3229.60222919 Eh
Potential Energy -2464.17764545 Eh
Kinetic Energy 1229.29526754 Eh
Virial Ratio 2.00454497
Dispersion correction -0.036070966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.90439 11.27485 0.37046
y -7.05249 7.32026 0.26777
z 34.64226 -34.97872 -0.33646
μ [Debye] 1.44268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88237791 Eh
Final Single Point Energy -1234.91844888
CPCM Dielectric -0.03275591 Eh
Nuclear Repulsion 2817.83649501 Eh
Dispersion correction -0.036070966 Eh

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