GENERAL INFO

Title: Acequinocyl_CONF390_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345206
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 1.359170
O1 C17 1.363269
O2 C18 1.212959
O3 C22 1.213051
O4 C27 1.198011
C5 C6 1.528987
C5 H30 1.095057
C5 H29 1.093863
C5 C7 1.527858
C6 H31 1.094309
C6 C8 1.528660
C6 H32 1.094940
C7 H34 1.094373
C7 H33 1.093883
C7 C9 1.526215
C8 H36 1.095392
C8 C10 1.525466
C8 H35 1.093093
C9 H38 1.093997
C9 H37 1.094354
C9 C11 1.529839
C10 H39 1.094288
C10 C12 1.526391
C10 H40 1.095954
C11 H41 1.092329
C11 H42 1.092319
C11 C13 1.536129
C12 H43 1.095144
C12 C14 1.524236
C12 H44 1.096245
C13 H46 1.090185
C13 C15 1.495672
C13 H45 1.092853
C14 H47 1.096268
C14 H48 1.094340
C14 C16 1.523427
C15 C18 1.487699
C15 C17 1.339087
C16 H49 1.094623
C16 H50 1.095002
C16 C21 1.521024
C17 C22 1.482982
C18 C19 1.483060
C19 C23 1.389323
C19 C20 1.395957
C20 C24 1.389199
C20 C22 1.472938
C21 H53 1.092420
C21 H52 1.092041
C21 H51 1.091330
C23 C25 1.386587
C23 H54 1.081581
C24 C26 1.385986
C24 H55 1.081866
C25 C26 1.388541
C25 H56 1.081923
C26 H57 1.081953
C27 C28 1.488499
C28 H60 1.092121
C28 H58 1.086379
C28 H59 1.089689

Solvation input

CPCM Dielectric -0.02733890Eh

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 -1234.89357000 Eh
Nuclear Repulsion 2823.45011964 Eh
Electronic Energy -4058.34368963 Eh
One Electron Energy -7292.77254151 Eh
Two Electron Energy 3234.42885188 Eh
Potential Energy -2464.17631439 Eh
Kinetic Energy 1229.28274440 Eh
Virial Ratio 2.00456431
Dispersion correction -0.036745577 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15843 17.78018 -0.37825
y -17.59638 17.32238 -0.27400
z -24.14513 23.10816 -1.03697
μ [Debye] 2.89079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89357 Eh
Final Single Point Energy -1234.93031557
CPCM Dielectric -0.0273389 Eh
Nuclear Repulsion 2823.45011964 Eh
Dispersion correction -0.036745577 Eh

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