GENERAL INFO

Title: coumoxystrobin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423091
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 1.349211
O1 C14 1.355155
O2 C18 1.341894
O2 C21 1.421169
O3 C14 1.210318
O4 C29 1.329022
O4 C31 1.424323
O5 C30 1.319835
O5 C32 1.426353
O6 C29 1.212747
C7 H34 1.091406
C7 C8 1.504098
C7 C9 1.531880
C7 H33 1.090760
C8 C10 1.360831
C8 C14 1.453761
C9 H36 1.094566
C9 C12 1.523325
C9 H35 1.095081
C10 C15 1.493916
C10 C11 1.445623
C11 C13 1.389636
C11 C16 1.403611
C12 H38 1.093759
C12 C20 1.521471
C12 H37 1.093943
C13 C17 1.386834
C15 H41 1.085335
C15 H39 1.091484
C15 H40 1.091864
C16 H42 1.081537
C16 C19 1.373890
C17 H43 1.079773
C17 C18 1.385916
C18 C19 1.402757
C19 H44 1.082413
C20 H46 1.092082
C20 H47 1.092063
C20 H45 1.091094
C21 H48 1.093319
C21 H49 1.090871
C21 C22 1.509291
C22 C24 1.392903
C22 C23 1.400275
C23 C26 1.482507
C23 C25 1.395283
C24 C27 1.385385
C24 H50 1.083209
C25 H51 1.083066
C25 C28 1.384862
C26 C29 1.466667
C26 C30 1.347613
C27 C28 1.387442
C27 H52 1.082422
C28 H53 1.082430
C30 H54 1.087950
C31 H57 1.090681
C31 H56 1.090493
C31 H55 1.086833
C32 H59 1.091342
C32 H60 1.086566
C32 H58 1.090610

Solvation input

CPCM Dielectric -0.03984622Eh

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 -1459.13853224 Eh
Nuclear Repulsion 3257.30863877 Eh
Electronic Energy -4716.44717101 Eh
One Electron Energy -8466.02885720 Eh
Two Electron Energy 3749.58168619 Eh
Potential Energy -2911.96635370 Eh
Kinetic Energy 1452.82782146 Eh
Virial Ratio 2.00434374
Dispersion correction -0.032798445 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.43219 -30.03608 0.39611
y -3.64958 5.69940 2.04982
z 5.21830 -5.01109 0.20721
μ [Debye] 5.33269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13853224 Eh
Final Single Point Energy -1459.17133069
CPCM Dielectric -0.03984622 Eh
Nuclear Repulsion 3257.30863877 Eh
Dispersion correction -0.032798445 Eh

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