GENERAL INFO

Title: coumoxystrobin_CONF205_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423022
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 1.349033
O1 C14 1.355237
O2 C18 1.341226
O2 C21 1.413852
O3 C14 1.209541
O4 C29 1.329613
O4 C31 1.423475
O5 C30 1.323094
O5 C32 1.422804
O6 C29 1.213288
C7 H34 1.092348
C7 C8 1.504230
C7 H33 1.090370
C7 C9 1.533395
C8 C14 1.454677
C8 C10 1.359658
C9 H36 1.093481
C9 H35 1.094800
C9 C12 1.529230
C10 C15 1.494013
C10 C11 1.445720
C11 C16 1.403449
C11 C13 1.389775
C12 C20 1.523584
C12 H37 1.093797
C12 H38 1.093431
C13 C17 1.388249
C15 H40 1.085721
C15 H41 1.091049
C15 H39 1.092379
C16 H42 1.081462
C16 C19 1.373553
C17 H43 1.081449
C17 C18 1.385690
C18 C19 1.402851
C19 H44 1.082477
C20 H45 1.089131
C20 H47 1.091513
C20 H46 1.092544
C21 H48 1.091448
C21 H49 1.095443
C21 C22 1.510147
C22 C24 1.392991
C22 C23 1.400903
C23 C26 1.481484
C23 C25 1.396019
C24 H50 1.084258
C24 C27 1.384717
C25 H51 1.082965
C25 C28 1.384859
C26 C29 1.464006
C26 C30 1.345795
C27 H52 1.082349
C27 C28 1.386770
C28 H53 1.082339
C30 H54 1.087525
C31 H55 1.090571
C31 H56 1.090629
C31 H57 1.087147
C32 H58 1.091806
C32 H60 1.091552
C32 H59 1.086792

Solvation input

CPCM Dielectric -0.04434672Eh

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 -1459.13133403 Eh
Nuclear Repulsion 3400.97203373 Eh
Electronic Energy -4860.10336776 Eh
One Electron Energy -8753.20233427 Eh
Two Electron Energy 3893.09896651 Eh
Potential Energy -2911.98175913 Eh
Kinetic Energy 1452.85042510 Eh
Virial Ratio 2.00432316
Dispersion correction -0.038032756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.96231 -22.13108 -0.16877
y -14.56480 13.93808 -0.62672
z 2.94946 -1.25084 1.69863
μ [Debye] 4.62202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13133403 Eh
Final Single Point Energy -1459.16936679
CPCM Dielectric -0.04434672 Eh
Nuclear Repulsion 3400.97203373 Eh
Dispersion correction -0.038032756 Eh

Report data Creative Commons License
This HTML file Creative Commons License