GENERAL INFO

Title: coumoxystrobin_CONF127_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423063
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 1.349562
O1 C14 1.355043
O2 C18 1.341261
O2 C21 1.414321
O3 C14 1.209398
O4 C29 1.329553
O4 C31 1.423741
O5 C30 1.322812
O5 C32 1.422563
O6 C29 1.213385
C7 H34 1.091251
C7 C8 1.501467
C7 H33 1.091410
C7 C9 1.529036
C8 C14 1.453648
C8 C10 1.359590
C9 C12 1.522587
C9 H35 1.094483
C9 H36 1.095058
C10 C15 1.493803
C10 C11 1.446000
C11 C16 1.403297
C11 C13 1.389825
C12 C20 1.520388
C12 H37 1.094311
C12 H38 1.094621
C13 C17 1.387837
C15 H39 1.085547
C15 H40 1.091618
C15 H41 1.091782
C16 H42 1.081442
C16 C19 1.373338
C17 C18 1.385829
C17 H43 1.081253
C18 C19 1.402757
C19 H44 1.082402
C20 H45 1.091846
C20 H46 1.091120
C20 H47 1.091879
C21 C22 1.510366
C21 H49 1.095478
C21 H48 1.091349
C22 C24 1.392753
C22 C23 1.401100
C23 C26 1.481554
C23 C25 1.395787
C24 H50 1.084210
C24 C27 1.384724
C25 H51 1.082968
C25 C28 1.385020
C26 C29 1.464218
C26 C30 1.346123
C27 C28 1.386612
C27 H52 1.082311
C28 H53 1.082312
C30 H54 1.087519
C31 H56 1.087048
C31 H57 1.090497
C31 H55 1.090530
C32 H60 1.091621
C32 H58 1.087229
C32 H59 1.091353

Solvation input

CPCM Dielectric -0.04506253Eh

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 -1459.13604319 Eh
Nuclear Repulsion 3339.71369865 Eh
Electronic Energy -4798.84974184 Eh
One Electron Energy -8630.60969655 Eh
Two Electron Energy 3831.75995472 Eh
Potential Energy -2911.99374629 Eh
Kinetic Energy 1452.85770310 Eh
Virial Ratio 2.00432137
Dispersion correction -0.035630714 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.64531 -29.87304 -0.22772
y -16.30622 15.69316 -0.61306
z 3.77390 -2.03746 1.73644
μ [Debye] 4.71634

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13604319 Eh
Final Single Point Energy -1459.1716739
CPCM Dielectric -0.04506253 Eh
Nuclear Repulsion 3339.71369865 Eh
Dispersion correction -0.035630714 Eh

Report data Creative Commons License
This HTML file Creative Commons License