GENERAL INFO

Title: coumoxystrobin_CONF242_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422787
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 1.356235
O1 C13 1.355059
O2 C18 1.345409
O2 C21 1.417752
O3 C14 1.212452
O4 C29 1.330689
O4 C31 1.427006
O5 C30 1.325817
O5 C32 1.425076
O6 C29 1.215420
C7 H33 1.091320
C7 C8 1.501593
C7 H34 1.091057
C7 C9 1.529166
C8 C14 1.451989
C8 C10 1.359446
C9 C12 1.522355
C9 H36 1.094566
C9 H35 1.094809
C10 C15 1.493592
C10 C11 1.445383
C11 C13 1.393464
C11 C16 1.397862
C12 H37 1.094166
C12 H38 1.093954
C12 C20 1.520444
C13 C17 1.381484
C15 H39 1.091610
C15 H40 1.091052
C15 H41 1.085120
C16 H42 1.081094
C16 C19 1.378672
C17 C18 1.389418
C17 H43 1.083026
C18 C19 1.398416
C19 H44 1.080290
C20 H45 1.091602
C20 H47 1.091585
C20 H46 1.090692
C21 H49 1.094122
C21 H48 1.090650
C21 C22 1.510399
C22 C24 1.392975
C22 C23 1.401247
C23 C26 1.481246
C23 C25 1.395630
C24 C27 1.385077
C24 H50 1.083769
C25 H51 1.082735
C25 C28 1.384824
C26 C29 1.460946
C26 C30 1.346785
C27 H52 1.082017
C27 C28 1.386831
C28 H53 1.081908
C30 H54 1.086151
C31 H57 1.086148
C31 H55 1.089873
C31 H56 1.089797
C32 H60 1.091077
C32 H58 1.086693
C32 H59 1.090984

Solvation input

CPCM Dielectric -0.05592468Eh

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 -1459.12513965 Eh
Nuclear Repulsion 3344.01998310 Eh
Electronic Energy -4803.14512275 Eh
One Electron Energy -8639.09304229 Eh
Two Electron Energy 3835.94791954 Eh
Potential Energy -2911.96696249 Eh
Kinetic Energy 1452.84182284 Eh
Virial Ratio 2.00432485
Dispersion correction -0.035863356 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.05190 -30.97114 1.08076
y -7.31710 8.68207 1.36498
z -16.12021 13.85743 -2.26279
μ [Debye] 7.25701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12513965 Eh
Final Single Point Energy -1459.161003
CPCM Dielectric -0.05592468 Eh
Nuclear Repulsion 3344.0199831 Eh
Dispersion correction -0.035863356 Eh

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