GENERAL INFO

Title: coumoxystrobin_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422898
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 1.354063
O1 C13 1.349609
O2 C18 1.342104
O2 C21 1.420527
O3 C14 1.209962
O4 C29 1.328998
O4 C31 1.424357
O5 C30 1.320281
O5 C32 1.426347
O6 C29 1.212703
C7 H34 1.091172
C7 C8 1.501645
C7 H33 1.090764
C7 C9 1.530832
C8 C10 1.359840
C8 C14 1.454429
C9 C12 1.525354
C9 H35 1.094533
C9 H36 1.094131
C10 C15 1.494001
C10 C11 1.446403
C11 C16 1.403296
C11 C13 1.389890
C12 H37 1.094682
C12 H38 1.093293
C12 C20 1.522151
C13 C17 1.386719
C15 H40 1.091655
C15 H39 1.091782
C15 H41 1.085446
C16 H42 1.081464
C16 C19 1.374084
C17 H43 1.079997
C17 C18 1.385915
C18 C19 1.402567
C19 H44 1.082366
C20 H45 1.092237
C20 H47 1.091018
C20 H46 1.091214
C21 H48 1.093746
C21 H49 1.090966
C21 C22 1.508943
C22 C24 1.392456
C22 C23 1.400449
C23 C26 1.482311
C23 C25 1.394730
C24 C27 1.385572
C24 H50 1.083152
C25 H51 1.083074
C25 C28 1.385089
C26 C29 1.466687
C26 C30 1.347270
C27 C28 1.387411
C27 H52 1.082422
C28 H53 1.082404
C30 H54 1.088128
C31 H56 1.090699
C31 H55 1.090639
C31 H57 1.086773
C32 H60 1.091923
C32 H58 1.086836
C32 H59 1.091475

Solvation input

CPCM Dielectric -0.03999504Eh

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 -1459.13859802 Eh
Nuclear Repulsion 3230.38641756 Eh
Electronic Energy -4689.52501558 Eh
One Electron Energy -8412.16815004 Eh
Two Electron Energy 3722.64313446 Eh
Potential Energy -2911.96672249 Eh
Kinetic Energy 1452.82812447 Eh
Virial Ratio 2.00434358
Dispersion correction -0.032232634 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.56172 -33.15095 0.41077
y -3.99958 6.01872 2.01914
z 0.20022 -0.07348 0.12674
μ [Debye] 5.24727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13859802 Eh
Final Single Point Energy -1459.17083065
CPCM Dielectric -0.03999504 Eh
Nuclear Repulsion 3230.38641756 Eh
Dispersion correction -0.032232634 Eh

Report data Creative Commons License
This HTML file Creative Commons License