GENERAL INFO

Title: coumoxystrobin_CONF171_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422812
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 1.353512
O1 C14 1.356324
O2 C21 1.415256
O2 C18 1.343921
O3 C14 1.212807
O4 C29 1.329536
O4 C31 1.425925
O5 C30 1.323185
O5 C32 1.426130
O6 C29 1.216384
C7 H34 1.089846
C7 C8 1.500987
C7 H33 1.091466
C7 C9 1.530685
C8 C14 1.450069
C8 C10 1.360362
C9 H36 1.094979
C9 H35 1.093526
C9 C12 1.524561
C10 C15 1.493297
C10 C11 1.444468
C11 C16 1.403405
C11 C13 1.388865
C12 H37 1.092909
C12 H38 1.094194
C12 C20 1.522076
C13 C17 1.387499
C15 H39 1.085466
C15 H40 1.091257
C15 H41 1.091788
C16 H42 1.081173
C16 C19 1.372730
C17 H43 1.081297
C17 C18 1.385157
C18 C19 1.402340
C19 H44 1.082234
C20 H46 1.092099
C20 H47 1.090800
C20 H45 1.090801
C21 H48 1.091184
C21 C22 1.511375
C21 H49 1.094866
C22 C24 1.393485
C22 C23 1.401191
C23 C26 1.481300
C23 C25 1.396615
C24 C27 1.384644
C24 H50 1.084019
C25 H51 1.082858
C25 C28 1.384994
C26 C30 1.346924
C26 C29 1.462086
C27 H52 1.082051
C27 C28 1.386978
C28 H53 1.081968
C30 H54 1.087024
C31 H55 1.086324
C31 H56 1.089997
C31 H57 1.090030
C32 H60 1.090919
C32 H59 1.090785
C32 H58 1.086854

Solvation input

CPCM Dielectric -0.05595531Eh

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 -1459.12406788 Eh
Nuclear Repulsion 3366.96453058 Eh
Electronic Energy -4826.08859846 Eh
One Electron Energy -8685.15444793 Eh
Two Electron Energy 3859.06584947 Eh
Potential Energy -2911.97016640 Eh
Kinetic Energy 1452.84609852 Eh
Virial Ratio 2.00432115
Dispersion correction -0.037025658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.99584 -30.19837 -0.20253
y -15.03272 14.38251 -0.65022
z 5.73377 -3.89500 1.83877
μ [Debye] 4.98405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12406788 Eh
Final Single Point Energy -1459.16109354
CPCM Dielectric -0.05595531 Eh
Nuclear Repulsion 3366.96453058 Eh
Dispersion correction -0.037025658 Eh

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