GENERAL INFO

Title: coumoxystrobin_CONF123_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422841
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 1.356682
O1 C13 1.353930
O2 C18 1.343560
O2 C21 1.414634
O3 C14 1.212516
O4 C29 1.328734
O4 C31 1.426579
O5 C30 1.322784
O5 C32 1.425659
O6 C29 1.215938
C7 C9 1.530986
C7 C8 1.501824
C7 H34 1.091706
C7 H33 1.090071
C8 C14 1.451029
C8 C10 1.359985
C9 H36 1.093667
C9 C12 1.524931
C9 H35 1.095092
C10 C15 1.493277
C10 C11 1.444819
C11 C16 1.402753
C11 C13 1.389357
C12 H38 1.092789
C12 H37 1.094033
C12 C20 1.522524
C13 C17 1.387375
C15 H39 1.091797
C15 H41 1.085306
C15 H40 1.091363
C16 H42 1.081192
C16 C19 1.373254
C17 C18 1.386019
C17 H43 1.081310
C18 C19 1.401825
C19 H44 1.082249
C20 H46 1.090623
C20 H47 1.092065
C20 H45 1.090499
C21 C22 1.511842
C21 H48 1.094771
C21 H49 1.090979
C22 C23 1.400264
C22 C24 1.395103
C23 C25 1.397430
C23 C26 1.482200
C24 H50 1.083890
C24 C27 1.383935
C25 H51 1.083105
C25 C28 1.383635
C26 C29 1.466627
C26 C30 1.344269
C27 H52 1.082093
C27 C28 1.387707
C28 H53 1.082109
C30 H54 1.087149
C31 H56 1.089929
C31 H57 1.086675
C31 H55 1.090542
C32 H59 1.090507
C32 H58 1.086435
C32 H60 1.090676

Solvation input

CPCM Dielectric -0.05577891Eh

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 -1459.12337060 Eh
Nuclear Repulsion 3359.44256570 Eh
Electronic Energy -4818.56593630 Eh
One Electron Energy -8670.67714537 Eh
Two Electron Energy 3852.11120908 Eh
Potential Energy -2911.96448809 Eh
Kinetic Energy 1452.84111749 Eh
Virial Ratio 2.00432412
Dispersion correction -0.036521986 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.45507 -26.93312 -1.47806
y -9.91420 7.65210 -2.26210
z 13.85013 -15.03759 -1.18746
μ [Debye] 7.50231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1233706 Eh
Final Single Point Energy -1459.15989259
CPCM Dielectric -0.05577891 Eh
Nuclear Repulsion 3359.4425657 Eh
Dispersion correction -0.036521986 Eh

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