GENERAL INFO

Title: coumoxystrobin_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422896
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 1.353927
O1 C13 1.349584
O2 C18 1.342137
O2 C21 1.420557
O3 C14 1.210059
O4 C29 1.328821
O4 C31 1.424178
O5 C30 1.320298
O5 C32 1.426481
O6 C29 1.212714
C7 H34 1.091170
C7 C8 1.501581
C7 H33 1.090776
C7 C9 1.530793
C8 C10 1.359871
C8 C14 1.454286
C9 C12 1.525302
C9 H35 1.094558
C9 H36 1.094138
C10 C15 1.493940
C10 C11 1.446370
C11 C16 1.403337
C11 C13 1.389864
C12 H37 1.094677
C12 H38 1.093296
C12 C20 1.522103
C13 C17 1.386669
C15 H40 1.091625
C15 H39 1.091809
C15 H41 1.085462
C16 H42 1.081463
C16 C19 1.374116
C17 H43 1.079912
C17 C18 1.385883
C18 C19 1.402597
C19 H44 1.082363
C20 H47 1.092255
C20 H46 1.091026
C20 H45 1.091221
C21 H48 1.093751
C21 H49 1.090992
C21 C22 1.508975
C22 C24 1.392451
C22 C23 1.400532
C23 C26 1.482533
C23 C25 1.394595
C24 C27 1.385625
C24 H50 1.083153
C25 H51 1.083089
C25 C28 1.385105
C26 C29 1.466541
C26 C30 1.347250
C27 C28 1.387393
C27 H52 1.082424
C28 H53 1.082404
C30 H54 1.088166
C31 H55 1.090727
C31 H57 1.090659
C31 H56 1.086781
C32 H58 1.092211
C32 H59 1.087087
C32 H60 1.091619

Solvation input

CPCM Dielectric -0.03998941Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13853445 Eh
Nuclear Repulsion 3230.65754751 Eh
Electronic Energy -4689.79608196 Eh
One Electron Energy -8412.69952968 Eh
Two Electron Energy 3722.90344772 Eh
Potential Energy -2911.96612005 Eh
Kinetic Energy 1452.82758560 Eh
Virial Ratio 2.00434391
Dispersion correction -0.032266062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.61105 -33.18612 0.42493
y -3.92259 5.95169 2.02911
z 0.17739 -0.03617 0.14122
μ [Debye] 5.28167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13853445 Eh
Final Single Point Energy -1459.17080051
CPCM Dielectric -0.03998941 Eh
Nuclear Repulsion 3230.65754751 Eh
Dispersion correction -0.032266062 Eh

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