GENERAL INFO

Title: coumoxystrobin_CONF124_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423066
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 1.355239
O1 C13 1.350017
O2 C18 1.340902
O2 C21 1.413160
O3 C14 1.209102
O4 C29 1.328489
O4 C31 1.424597
O5 C30 1.322082
O5 C32 1.423522
O6 C29 1.213547
C7 C9 1.531241
C7 C8 1.502028
C7 H34 1.092096
C7 H33 1.090390
C8 C14 1.453948
C8 C10 1.359274
C9 H36 1.093931
C9 C12 1.525286
C9 H35 1.095470
C10 C15 1.494058
C10 C11 1.445627
C11 C16 1.402666
C11 C13 1.389887
C12 H38 1.093231
C12 H37 1.094327
C12 C20 1.522693
C13 C17 1.387674
C15 H40 1.092068
C15 H39 1.085624
C15 H41 1.091830
C16 H42 1.081581
C16 C19 1.373516
C17 C18 1.386165
C17 H43 1.081388
C18 C19 1.401921
C19 H44 1.082680
C20 H46 1.091249
C20 H47 1.092795
C20 H45 1.091338
C21 C22 1.511889
C21 H48 1.095490
C21 H49 1.091520
C22 C23 1.400354
C22 C24 1.395041
C23 C25 1.397457
C23 C26 1.482091
C24 H50 1.084370
C24 C27 1.384048
C25 H51 1.083446
C25 C28 1.383548
C26 C29 1.468488
C26 C30 1.343509
C27 H52 1.082590
C27 C28 1.387612
C28 H53 1.082612
C30 H54 1.087587
C31 H55 1.091055
C31 H56 1.088194
C31 H57 1.092129
C32 H59 1.091363
C32 H58 1.087166
C32 H60 1.091523

Solvation input

CPCM Dielectric -0.04497761Eh

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 -1459.13345306 Eh
Nuclear Repulsion 3356.57331362 Eh
Electronic Energy -4815.70676667 Eh
One Electron Energy -8664.77645480 Eh
Two Electron Energy 3849.06968813 Eh
Potential Energy -2911.97319368 Eh
Kinetic Energy 1452.83974062 Eh
Virial Ratio 2.00433201
Dispersion correction -0.036340905 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.51205 -26.92154 -1.40949
y -9.93955 7.85386 -2.08568
z 13.74129 -14.86374 -1.12245
μ [Debye] 7.00570

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13345306 Eh
Final Single Point Energy -1459.16979396
CPCM Dielectric -0.04497761 Eh
Nuclear Repulsion 3356.57331362 Eh
Dispersion correction -0.036340905 Eh

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