GENERAL INFO

Title: Acequinocyl_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345254
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 1.355838
O1 C17 1.363456
O2 C18 1.212891
O3 C22 1.211911
O4 C27 1.198777
C5 H30 1.095286
C5 H29 1.094618
C5 C7 1.522956
C5 C6 1.526638
C6 C8 1.525686
C6 H31 1.095666
C6 H32 1.094962
C7 H34 1.091789
C7 H33 1.095851
C7 C9 1.525030
C8 H35 1.094685
C8 C10 1.523730
C8 H36 1.096623
C9 H38 1.095537
C9 H37 1.094168
C9 C11 1.529064
C10 H40 1.095961
C10 H39 1.095559
C10 C12 1.523268
C11 H42 1.092290
C11 H41 1.092361
C11 C13 1.537003
C12 H43 1.095905
C12 C14 1.522799
C12 H44 1.095639
C13 C15 1.496138
C13 H46 1.093126
C13 H45 1.089601
C14 H47 1.095691
C14 H48 1.095831
C14 C16 1.524050
C15 C18 1.488015
C15 C17 1.339770
C16 H50 1.094850
C16 C21 1.520879
C16 H49 1.094796
C17 C22 1.482984
C18 C19 1.482643
C19 C23 1.389309
C19 C20 1.395700
C20 C24 1.389163
C20 C22 1.473623
C21 H52 1.091287
C21 H51 1.092051
C21 H53 1.091977
C23 C25 1.386622
C23 H54 1.081719
C24 C26 1.385748
C24 H55 1.081734
C25 H56 1.081973
C25 C26 1.388531
C26 H57 1.081863
C27 C28 1.488883
C28 H60 1.089012
C28 H59 1.086601
C28 H58 1.092447

Solvation input

CPCM Dielectric -0.02653179Eh

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 -1234.89718845 Eh
Nuclear Repulsion 2760.62183223 Eh
Electronic Energy -3995.51902069 Eh
One Electron Energy -7167.71332174 Eh
Two Electron Energy 3172.19430106 Eh
Potential Energy -2464.19325717 Eh
Kinetic Energy 1229.29606871 Eh
Virial Ratio 2.00455636
Dispersion correction -0.034511874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.49714 24.67693 0.17979
y -2.54342 2.73865 0.19524
z 31.01640 -31.29893 -0.28254
μ [Debye] 0.98532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89718845 Eh
Final Single Point Energy -1234.93170033
CPCM Dielectric -0.02653179 Eh
Nuclear Repulsion 2760.62183223 Eh
Dispersion correction -0.034511874 Eh

Report data Creative Commons License
This HTML file Creative Commons License