GENERAL INFO

Title: coumoxystrobin_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422697
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 1.357212
O1 C13 1.352136
O2 C21 1.415212
O2 C18 1.343528
O3 C14 1.213391
O4 C29 1.329344
O4 C31 1.426866
O5 C32 1.426299
O5 C30 1.323714
O6 C29 1.216358
C7 H34 1.089836
C7 H33 1.091081
C7 C8 1.505734
C7 C9 1.534057
C8 C10 1.362012
C8 C14 1.451087
C9 H36 1.093205
C9 C12 1.526192
C9 H35 1.094077
C10 C15 1.494323
C10 C11 1.444368
C11 C13 1.389074
C11 C16 1.403538
C12 H37 1.093991
C12 H38 1.092391
C12 C20 1.521766
C13 C17 1.387999
C15 H39 1.091601
C15 H41 1.085010
C15 H40 1.091469
C16 H42 1.081234
C16 C19 1.372911
C17 H43 1.081154
C17 C18 1.385103
C18 C19 1.402457
C19 H44 1.082364
C20 H46 1.088279
C20 H45 1.090773
C20 H47 1.090427
C21 H48 1.090996
C21 C22 1.510390
C21 H49 1.094658
C22 C24 1.393228
C22 C23 1.400650
C23 C26 1.481444
C23 C25 1.396188
C24 C27 1.384906
C24 H50 1.083860
C25 H51 1.082762
C25 C28 1.384891
C26 C30 1.346251
C26 C29 1.462068
C27 H52 1.082017
C27 C28 1.386886
C28 H53 1.081970
C30 H54 1.086950
C31 H55 1.090079
C31 H56 1.085976
C31 H57 1.089780
C32 H59 1.090336
C32 H58 1.086381
C32 H60 1.090463

Solvation input

CPCM Dielectric -0.05602402Eh

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 -1459.12354997 Eh
Nuclear Repulsion 3360.58304782 Eh
Electronic Energy -4819.70659779 Eh
One Electron Energy -8672.70925253 Eh
Two Electron Energy 3853.00265474 Eh
Potential Energy -2911.96562070 Eh
Kinetic Energy 1452.84207073 Eh
Virial Ratio 2.00432358
Dispersion correction -0.036831022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.69204 -29.11831 -0.42627
y -4.25184 3.20056 -1.05129
z 3.17501 -1.40241 1.77261
μ [Debye] 5.34929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12354997 Eh
Final Single Point Energy -1459.16038099
CPCM Dielectric -0.05602402 Eh
Nuclear Repulsion 3360.58304782 Eh
Dispersion correction -0.036831022 Eh

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