GENERAL INFO

Title: coumoxystrobin_CONF950_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422870
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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 C14 1.355950
O1 C13 1.349550
O2 C18 1.338085
O2 C21 1.426040
O3 C14 1.209250
O4 C29 1.326872
O4 C31 1.424852
O5 C30 1.321751
O5 C32 1.425223
O6 C29 1.213075
C7 C8 1.502196
C7 H34 1.091263
C7 C9 1.529991
C7 H33 1.091357
C8 C10 1.359633
C8 C14 1.453267
C9 C12 1.522760
C9 H35 1.094640
C9 H36 1.095166
C10 C15 1.493837
C10 C11 1.446054
C11 C13 1.389902
C11 C16 1.403740
C12 C20 1.520935
C12 H38 1.094556
C12 H37 1.094255
C13 C17 1.388842
C15 H39 1.091548
C15 H41 1.085472
C15 H40 1.091752
C16 H42 1.081501
C16 C19 1.372625
C17 C18 1.387187
C17 H43 1.081645
C18 C19 1.404283
C19 H44 1.082330
C20 H46 1.091122
C20 H45 1.092009
C20 H47 1.091932
C21 C22 1.499171
C21 H48 1.094620
C21 H49 1.092765
C22 C24 1.391731
C22 C23 1.399747
C23 C26 1.482851
C23 C25 1.393836
C24 H50 1.083849
C24 C27 1.385819
C25 C28 1.385966
C25 H51 1.082957
C26 C29 1.467506
C26 C30 1.345194
C27 C28 1.387528
C27 H52 1.082361
C28 H53 1.082471
C30 H54 1.087823
C31 H57 1.090401
C31 H55 1.086874
C31 H56 1.091095
C32 H60 1.087103
C32 H59 1.091359
C32 H58 1.091548

Solvation input

CPCM Dielectric -0.04642575Eh

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 -1459.13796445 Eh
Nuclear Repulsion 3143.74996160 Eh
Electronic Energy -4602.88792604 Eh
One Electron Energy -8238.97589403 Eh
Two Electron Energy 3636.08796799 Eh
Potential Energy -2911.97592483 Eh
Kinetic Energy 1452.83796038 Eh
Virial Ratio 2.00433634
Dispersion correction -0.030150256 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.50442 -29.38512 -1.88070
y -6.41889 7.44412 1.02523
z 16.41224 -15.51205 0.90019
μ [Debye] 5.90576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13796445 Eh
Final Single Point Energy -1459.1681147
CPCM Dielectric -0.04642575 Eh
Nuclear Repulsion 3143.7499616 Eh
Dispersion correction -0.030150256 Eh

Report data Creative Commons License
This HTML file Creative Commons License