GENERAL INFO

Title: coumoxystrobin_CONF296_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422775
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 1.353463
O1 C14 1.355994
O2 C18 1.343892
O2 C21 1.416504
O3 C14 1.212902
O4 C29 1.330890
O4 C31 1.426653
O5 C30 1.325197
O5 C32 1.425178
O6 C29 1.215509
C7 H34 1.090885
C7 C8 1.501393
C7 H33 1.091388
C7 C9 1.528717
C8 C14 1.450828
C8 C10 1.360320
C9 C12 1.522238
C9 H35 1.094475
C9 H36 1.094837
C10 C15 1.492900
C10 C11 1.445074
C11 C16 1.403367
C11 C13 1.389075
C12 C20 1.520498
C12 H37 1.094113
C12 H38 1.094196
C13 C17 1.387379
C15 H39 1.085206
C15 H40 1.091238
C15 H41 1.091619
C16 H42 1.081211
C16 C19 1.373304
C17 C18 1.385409
C17 H43 1.081154
C18 C19 1.402574
C19 H44 1.082183
C20 H45 1.091532
C20 H46 1.090727
C20 H47 1.091603
C21 H49 1.094820
C21 C22 1.510218
C21 H48 1.090733
C22 C24 1.393023
C22 C23 1.400651
C23 C26 1.481452
C23 C25 1.395765
C24 C27 1.384773
C24 H50 1.083804
C25 C28 1.385012
C25 H51 1.082689
C26 C30 1.347195
C26 C29 1.461067
C27 H52 1.082031
C27 C28 1.386796
C28 H53 1.082002
C30 H54 1.085965
C31 H57 1.086191
C31 H56 1.089715
C31 H55 1.089764
C32 H60 1.091004
C32 H58 1.086708
C32 H59 1.091056

Solvation input

CPCM Dielectric -0.05907231Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12561201 Eh
Nuclear Repulsion 3343.80124014 Eh
Electronic Energy -4802.92685215 Eh
One Electron Energy -8638.94520396 Eh
Two Electron Energy 3836.01835181 Eh
Potential Energy -2911.97190934 Eh
Kinetic Energy 1452.84629733 Eh
Virial Ratio 2.00432208
Dispersion correction -0.035579731 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.44122 -30.59990 0.84132
y -18.99322 17.46112 -1.53209
z 8.51788 -4.88815 3.62973
μ [Debye] 10.24004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12561201 Eh
Final Single Point Energy -1459.16119174
CPCM Dielectric -0.05907231 Eh
Nuclear Repulsion 3343.80124014 Eh
Dispersion correction -0.035579731 Eh

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