GENERAL INFO

Title: coumoxystrobin_CONF95_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422685
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 1.357028
O1 C13 1.352724
O2 C21 1.415192
O2 C18 1.343887
O3 C14 1.212769
O4 C29 1.329747
O4 C31 1.426025
O5 C32 1.425372
O5 C30 1.323892
O6 C29 1.216161
C7 H34 1.089745
C7 H33 1.091316
C7 C8 1.505382
C7 C9 1.533895
C8 C10 1.361379
C8 C14 1.451502
C9 H36 1.093206
C9 C12 1.525784
C9 H35 1.093988
C10 C15 1.493901
C10 C11 1.444850
C11 C13 1.388856
C11 C16 1.403207
C12 H37 1.094088
C12 H38 1.093020
C12 C20 1.521894
C13 C17 1.388119
C15 H40 1.091295
C15 H39 1.085148
C15 H41 1.091189
C16 H42 1.081079
C16 C19 1.372865
C17 H43 1.081518
C17 C18 1.385216
C18 C19 1.402305
C19 H44 1.082188
C20 H46 1.090061
C20 H45 1.090779
C20 H47 1.091752
C21 H48 1.091009
C21 C22 1.510003
C21 H49 1.094729
C22 C24 1.393093
C22 C23 1.400832
C23 C26 1.481558
C23 C25 1.396124
C24 C27 1.385004
C24 H50 1.083904
C25 H51 1.082844
C25 C28 1.384948
C26 C30 1.346113
C26 C29 1.462070
C27 H52 1.082021
C27 C28 1.387071
C28 H53 1.082019
C30 H54 1.086898
C31 H56 1.089907
C31 H57 1.086163
C31 H55 1.089739
C32 H59 1.090890
C32 H58 1.086747
C32 H60 1.091119

Solvation input

CPCM Dielectric -0.05608438Eh

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 -1459.12363143 Eh
Nuclear Repulsion 3358.72446966 Eh
Electronic Energy -4817.84810109 Eh
One Electron Energy -8668.97531477 Eh
Two Electron Energy 3851.12721369 Eh
Potential Energy -2911.96537786 Eh
Kinetic Energy 1452.84174643 Eh
Virial Ratio 2.00432386
Dispersion correction -0.036780857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.70525 -29.13810 -0.43285
y -4.29391 3.17909 -1.11482
z 3.20647 -1.46929 1.73718
μ [Debye] 5.36072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12363143 Eh
Final Single Point Energy -1459.16041229
CPCM Dielectric -0.05608438 Eh
Nuclear Repulsion 3358.72446966 Eh
Dispersion correction -0.036780857 Eh

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