GENERAL INFO

Title: Acequinocyl_CONF282_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345097
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 1.368217
O1 C27 1.358204
O2 C18 1.214402
O3 C22 1.214058
O4 C27 1.201065
C5 C7 1.522952
C5 H30 1.095191
C5 H29 1.095742
C5 C6 1.523355
C6 H31 1.096573
C6 C8 1.522221
C6 H32 1.095312
C7 H33 1.094593
C7 H34 1.092537
C7 C9 1.532147
C8 H35 1.095996
C8 H36 1.095297
C8 C10 1.522763
C9 H38 1.094525
C9 H37 1.092806
C9 C11 1.530040
C10 H39 1.095415
C10 H40 1.096077
C10 C12 1.522726
C11 H41 1.092010
C11 C13 1.540479
C11 H42 1.093613
C12 H43 1.095896
C12 H44 1.094893
C12 C14 1.523722
C13 H45 1.090023
C13 H46 1.090414
C13 C15 1.495715
C14 H48 1.095936
C14 H47 1.094713
C14 C16 1.525540
C15 C18 1.490142
C15 C17 1.337634
C16 H49 1.093372
C16 H50 1.094635
C16 C21 1.522213
C17 C22 1.479778
C18 C19 1.480628
C19 C20 1.396227
C19 C23 1.388944
C20 C22 1.473162
C20 C24 1.388871
C21 H53 1.090890
C21 H51 1.092178
C21 H52 1.090761
C23 C25 1.387257
C23 H54 1.081404
C24 H55 1.081598
C24 C26 1.386578
C25 H56 1.081816
C25 C26 1.388395
C26 H57 1.081548
C27 C28 1.487126
C28 H60 1.092003
C28 H58 1.088748
C28 H59 1.086014

Solvation input

CPCM Dielectric -0.03294088Eh

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 -1234.87973447 Eh
Nuclear Repulsion 2731.23099511 Eh
Electronic Energy -3966.11072958 Eh
One Electron Energy -7108.54456232 Eh
Two Electron Energy 3142.43383274 Eh
Potential Energy -2464.17570577 Eh
Kinetic Energy 1229.29597130 Eh
Virial Ratio 2.00454224
Dispersion correction -0.035366912 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.87141 31.84104 -0.03038
y 1.54517 -1.66288 -0.11771
z 34.41551 -34.43916 -0.02364
μ [Debye] 0.31478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87973447 Eh
Final Single Point Energy -1234.91510138
CPCM Dielectric -0.03294088 Eh
Nuclear Repulsion 2731.23099511 Eh
Dispersion correction -0.035366912 Eh

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