GENERAL INFO

Title: coumoxystrobin_CONF326_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422753
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 1.356237
O1 C13 1.354957
O2 C18 1.345321
O2 C21 1.417980
O3 C14 1.212316
O4 C29 1.330433
O4 C31 1.426477
O5 C30 1.325170
O5 C32 1.426092
O6 C29 1.215522
C7 H33 1.090293
C7 H34 1.091179
C7 C8 1.501526
C7 C9 1.531064
C8 C14 1.451970
C8 C10 1.359380
C9 C12 1.524443
C9 H35 1.094624
C9 H36 1.093761
C10 C15 1.493151
C10 C11 1.445194
C11 C16 1.397504
C11 C13 1.393597
C12 H38 1.092972
C12 H37 1.094284
C12 C20 1.521833
C13 C17 1.381745
C15 H40 1.085111
C15 H39 1.091243
C15 H41 1.091258
C16 H42 1.081121
C16 C19 1.378420
C17 H43 1.083030
C17 C18 1.389320
C18 C19 1.398399
C19 H44 1.080035
C20 H45 1.090726
C20 H47 1.091907
C20 H46 1.090791
C21 H49 1.094377
C21 H48 1.090504
C21 C22 1.510213
C22 C23 1.401586
C22 C24 1.392859
C23 C25 1.395690
C23 C26 1.480951
C24 H50 1.083752
C24 C27 1.385109
C25 H51 1.082693
C25 C28 1.385326
C26 C29 1.461210
C26 C30 1.347025
C27 C28 1.386918
C27 H52 1.082007
C28 H53 1.081965
C30 H54 1.086067
C31 H57 1.086202
C31 H55 1.089917
C31 H56 1.089754
C32 H60 1.086570
C32 H58 1.090954
C32 H59 1.091064

Solvation input

CPCM Dielectric -0.05609876Eh

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 -1459.12400421 Eh
Nuclear Repulsion 3331.13425035 Eh
Electronic Energy -4790.25825455 Eh
One Electron Energy -8613.50414211 Eh
Two Electron Energy 3823.24588756 Eh
Potential Energy -2911.96929608 Eh
Kinetic Energy 1452.84529187 Eh
Virial Ratio 2.00432167
Dispersion correction -0.035840118 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.14856 -34.23636 0.91220
y -1.49686 3.03049 1.53363
z -8.56627 6.36135 -2.20492
μ [Debye] 7.20985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12400421 Eh
Final Single Point Energy -1459.15984432
CPCM Dielectric -0.05609876 Eh
Nuclear Repulsion 3331.13425035 Eh
Dispersion correction -0.035840118 Eh

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