GENERAL INFO

Title: coumoxystrobin_CONF310_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422766
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 1.356175
O1 C13 1.354861
O2 C18 1.345747
O2 C21 1.416642
O3 C14 1.212267
O4 C31 1.425837
O4 C29 1.329656
O5 C30 1.324013
O5 C32 1.425518
O6 C29 1.216043
C7 C8 1.501077
C7 H33 1.089770
C7 H34 1.091237
C7 C9 1.530800
C8 C10 1.359444
C8 C14 1.452052
C9 C12 1.524704
C9 H35 1.095076
C9 H36 1.093573
C10 C11 1.445835
C10 C15 1.493428
C11 C16 1.397566
C11 C13 1.393908
C12 C20 1.521952
C12 H38 1.092616
C12 H37 1.093939
C13 C17 1.381135
C15 H41 1.085401
C15 H39 1.090848
C15 H40 1.091050
C16 H42 1.081255
C16 C19 1.379592
C17 H43 1.083007
C17 C18 1.389430
C18 C19 1.398172
C19 H44 1.080330
C20 H45 1.090728
C20 H46 1.091795
C20 H47 1.090294
C21 H49 1.094344
C21 H48 1.091036
C21 C22 1.510571
C22 C23 1.401427
C22 C24 1.393131
C23 C26 1.480580
C23 C25 1.396183
C24 H50 1.083900
C24 C27 1.385434
C25 H51 1.082797
C25 C28 1.384901
C26 C30 1.346244
C26 C29 1.461492
C27 H52 1.082066
C27 C28 1.387008
C28 H53 1.082081
C30 H54 1.086830
C31 H57 1.089894
C31 H55 1.085833
C31 H56 1.089280
C32 H59 1.090764
C32 H58 1.091087
C32 H60 1.086860

Solvation input

CPCM Dielectric -0.05628543Eh

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 -1459.12438491 Eh
Nuclear Repulsion 3345.35909773 Eh
Electronic Energy -4804.48348265 Eh
One Electron Energy -8641.81640475 Eh
Two Electron Energy 3837.33292210 Eh
Potential Energy -2911.97086992 Eh
Kinetic Energy 1452.84648501 Eh
Virial Ratio 2.00432110
Dispersion correction -0.036582920 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.84440 -30.27637 -0.43197
y 0.49776 2.42297 2.92073
z -17.37786 14.33645 -3.04141
μ [Debye] 10.77418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12438491 Eh
Final Single Point Energy -1459.16096783
CPCM Dielectric -0.05628543 Eh
Nuclear Repulsion 3345.35909773 Eh
Dispersion correction -0.036582920 Eh

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