GENERAL INFO

Title: Acequinocyl_CONF218_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345251
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 1.363571
O1 C27 1.357650
O2 C18 1.213053
O3 C22 1.212192
O4 C27 1.197547
C5 H30 1.094804
C5 C6 1.526625
C5 H29 1.094726
C5 C7 1.523157
C6 H32 1.094759
C6 H31 1.094944
C6 C8 1.528109
C7 C9 1.525996
C7 H33 1.095921
C7 H34 1.091524
C8 H36 1.094916
C8 H35 1.094971
C8 C10 1.524002
C9 C11 1.526468
C9 H37 1.094864
C9 H38 1.095136
C10 H40 1.096131
C10 H39 1.095449
C10 C12 1.523322
C11 H41 1.092396
C11 H42 1.092356
C11 C13 1.534716
C12 H43 1.095652
C12 H44 1.095536
C12 C14 1.522922
C13 H46 1.092641
C13 C15 1.497792
C13 H45 1.089292
C14 C16 1.522576
C14 H47 1.095979
C14 H48 1.095932
C15 C17 1.337957
C15 C18 1.488423
C16 H49 1.094571
C16 H50 1.094498
C16 C21 1.520866
C17 C22 1.479565
C18 C19 1.483048
C19 C23 1.389299
C19 C20 1.396491
C20 C24 1.388990
C20 C22 1.474416
C21 H52 1.092088
C21 H53 1.091215
C21 H51 1.092168
C23 H54 1.081770
C23 C25 1.386766
C24 C26 1.385923
C24 H55 1.081827
C25 C26 1.388035
C25 H56 1.081816
C26 H57 1.081823
C27 C28 1.488755
C28 H59 1.091729
C28 H60 1.086338
C28 H58 1.089798

Solvation input

CPCM Dielectric -0.02726079Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.89548982 Eh
Nuclear Repulsion 2756.88136226 Eh
Electronic Energy -3991.77685208 Eh
One Electron Energy -7159.61309161 Eh
Two Electron Energy 3167.83623953 Eh
Potential Energy -2464.20808034 Eh
Kinetic Energy 1229.31259052 Eh
Virial Ratio 2.00454148
Dispersion correction -0.034370684 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.62539 20.67561 0.05022
y 0.84278 -0.57390 0.26888
z 36.77377 -36.10938 0.66439
μ [Debye] 1.82627

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89548982 Eh
Final Single Point Energy -1234.9298605
CPCM Dielectric -0.02726079 Eh
Nuclear Repulsion 2756.88136226 Eh
Dispersion correction -0.034370684 Eh

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