GENERAL INFO

Title: coumoxystrobin_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423048
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 1.355146
O1 C13 1.350499
O2 C18 1.342621
O2 C21 1.414437
O3 C14 1.208991
O4 C29 1.330611
O4 C31 1.425529
O5 C30 1.323590
O5 C32 1.424261
O6 C29 1.213397
C7 H33 1.091569
C7 C8 1.503636
C7 H34 1.090168
C7 C9 1.532572
C8 C14 1.455879
C8 C10 1.359171
C9 H35 1.094496
C9 C12 1.523530
C9 H36 1.095176
C10 C15 1.494491
C10 C11 1.446744
C11 C13 1.394606
C11 C16 1.397587
C12 H37 1.093755
C12 H38 1.094731
C12 C20 1.520928
C13 C17 1.380995
C15 H40 1.091976
C15 H41 1.091673
C15 H39 1.085638
C16 H42 1.081504
C16 C19 1.379817
C17 C18 1.389531
C17 H43 1.083275
C18 C19 1.398594
C19 H44 1.080364
C20 H47 1.091289
C20 H45 1.091965
C20 H46 1.092192
C21 H49 1.095174
C21 H48 1.091356
C21 C22 1.509981
C22 C24 1.393050
C22 C23 1.401409
C23 C26 1.481321
C23 C25 1.396295
C24 C27 1.384978
C24 H50 1.084161
C25 H51 1.082988
C25 C28 1.385169
C26 C29 1.465201
C26 C30 1.345841
C27 H52 1.082582
C27 C28 1.386564
C28 H53 1.082330
C30 H54 1.087482
C31 H57 1.090968
C31 H55 1.087419
C31 H56 1.090527
C32 H59 1.091895
C32 H60 1.087056
C32 H58 1.091457

Solvation input

CPCM Dielectric -0.04549423Eh

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 -1459.13486489 Eh
Nuclear Repulsion 3381.03041744 Eh
Electronic Energy -4840.16528234 Eh
One Electron Energy -8712.99319718 Eh
Two Electron Energy 3872.82791485 Eh
Potential Energy -2911.97208474 Eh
Kinetic Energy 1452.83721984 Eh
Virial Ratio 2.00433472
Dispersion correction -0.037414343 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.94938 -22.68079 -0.73141
y -5.97283 8.30303 2.33020
z -18.25098 15.21735 -3.03363
μ [Debye] 9.89921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13486489 Eh
Final Single Point Energy -1459.17227924
CPCM Dielectric -0.04549423 Eh
Nuclear Repulsion 3381.03041744 Eh
Dispersion correction -0.037414343 Eh

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