GENERAL INFO

Title: coumoxystrobin_CONF269_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422999
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 C13 1.349362
O1 C14 1.354430
O2 C21 1.413631
O2 C18 1.341274
O3 C14 1.209212
O4 C29 1.329714
O4 C31 1.424040
O5 C30 1.322325
O5 C32 1.423100
O6 C29 1.213487
C7 H34 1.089486
C7 C8 1.502616
C7 H33 1.091664
C7 C9 1.535227
C8 C14 1.456344
C8 C10 1.360468
C9 H35 1.094338
C9 C12 1.525700
C9 H36 1.092660
C10 C15 1.494023
C10 C11 1.447488
C11 C16 1.403460
C11 C13 1.389195
C12 H38 1.093315
C12 H37 1.095042
C12 C20 1.521811
C13 C17 1.388098
C15 H40 1.084408
C15 H41 1.091616
C15 H39 1.091927
C16 H42 1.081329
C16 C19 1.373036
C17 H43 1.081511
C17 C18 1.385357
C18 C19 1.402309
C19 H44 1.082531
C20 H46 1.090948
C20 H47 1.092042
C20 H45 1.091256
C21 H48 1.091504
C21 C22 1.510998
C21 H49 1.095421
C22 C24 1.393274
C22 C23 1.401059
C23 C26 1.481247
C23 C25 1.396450
C24 C27 1.384570
C24 H50 1.084359
C25 H51 1.083079
C25 C28 1.384753
C26 C30 1.346112
C26 C29 1.463905
C27 H52 1.082364
C27 C28 1.386789
C28 H53 1.082345
C30 H54 1.087506
C31 H55 1.087018
C31 H56 1.090597
C31 H57 1.090717
C32 H59 1.091854
C32 H58 1.091337
C32 H60 1.087184

Solvation input

CPCM Dielectric -0.04500221Eh

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 -1459.13274611 Eh
Nuclear Repulsion 3399.75383107 Eh
Electronic Energy -4858.88657718 Eh
One Electron Energy -8750.42058194 Eh
Two Electron Energy 3891.53400475 Eh
Potential Energy -2911.98345096 Eh
Kinetic Energy 1452.85070485 Eh
Virial Ratio 2.00432394
Dispersion correction -0.038201465 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.35605 -25.55037 -0.19432
y -16.62489 15.89746 -0.72743
z 6.42856 -4.79550 1.63307
μ [Debye] 4.57087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13274611 Eh
Final Single Point Energy -1459.17094757
CPCM Dielectric -0.04500221 Eh
Nuclear Repulsion 3399.75383107 Eh
Dispersion correction -0.038201465 Eh

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