GENERAL INFO

Title: coumoxystrobin_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422820
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 C13 1.353479
O1 C14 1.356589
O2 C18 1.343415
O2 C21 1.414439
O3 C14 1.213201
O4 C29 1.328267
O4 C31 1.426763
O5 C30 1.322547
O5 C32 1.426267
O6 C29 1.216711
C7 C9 1.531694
C7 H34 1.090182
C7 H33 1.091265
C7 C8 1.504126
C8 C10 1.360659
C8 C14 1.450780
C9 C12 1.523045
C9 H36 1.094638
C9 H35 1.094103
C10 C11 1.444601
C10 C15 1.493038
C11 C13 1.389272
C11 C16 1.403145
C12 H37 1.093765
C12 H38 1.094477
C12 C20 1.520936
C13 C17 1.387159
C15 H40 1.092107
C15 H41 1.090797
C15 H39 1.085250
C16 H42 1.081111
C16 C19 1.373140
C17 H43 1.081281
C17 C18 1.385903
C18 C19 1.402314
C19 H44 1.082106
C20 H45 1.091599
C20 H47 1.090649
C20 H46 1.091783
C21 C22 1.512460
C21 H48 1.094906
C21 H49 1.091037
C22 C23 1.400717
C22 C24 1.395330
C23 C26 1.482327
C23 C25 1.398035
C24 H50 1.083871
C24 C27 1.383383
C25 H51 1.083016
C25 C28 1.383455
C26 C29 1.466832
C26 C30 1.344859
C27 C28 1.387861
C27 H52 1.081972
C28 H53 1.082032
C30 H54 1.087387
C31 H55 1.090619
C31 H56 1.089442
C31 H57 1.087244
C32 H58 1.090425
C32 H60 1.086357
C32 H59 1.090820

Solvation input

CPCM Dielectric -0.05637371Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12287091 Eh
Nuclear Repulsion 3420.24827123 Eh
Electronic Energy -4879.37114214 Eh
One Electron Energy -8792.27727839 Eh
Two Electron Energy 3912.90613625 Eh
Potential Energy -2911.95856724 Eh
Kinetic Energy 1452.83569633 Eh
Virial Ratio 2.00432752
Dispersion correction -0.038190627 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.39801 -19.87122 -1.47322
y -14.86573 13.52958 -1.33615
z 9.32533 -11.59030 -2.26497
μ [Debye] 7.66163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12287091 Eh
Final Single Point Energy -1459.16106154
CPCM Dielectric -0.05637371 Eh
Nuclear Repulsion 3420.24827123 Eh
Dispersion correction -0.038190627 Eh

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