GENERAL INFO

Title: coumoxystrobin_CONF365_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422738
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 1.353082
O1 C14 1.355596
O2 C21 1.416310
O2 C18 1.343997
O3 C14 1.213010
O4 C29 1.329271
O4 C31 1.425835
O5 C30 1.324239
O5 C32 1.425529
O6 C29 1.216270
C7 H34 1.089514
C7 C8 1.502836
C7 H33 1.092564
C7 C9 1.534003
C8 C14 1.451937
C8 C10 1.360732
C9 C12 1.528872
C9 H35 1.092655
C9 H36 1.093312
C10 C15 1.493371
C10 C11 1.446599
C11 C16 1.403791
C11 C13 1.389214
C12 H37 1.093076
C12 C20 1.523067
C12 H38 1.094412
C13 C17 1.387753
C15 H39 1.084590
C15 H40 1.091358
C15 H41 1.092274
C16 H42 1.081073
C16 C19 1.373568
C17 H43 1.081586
C17 C18 1.385514
C18 C19 1.402400
C19 H44 1.082353
C20 H46 1.092116
C20 H45 1.091218
C20 H47 1.088166
C21 H48 1.091067
C21 C22 1.509973
C21 H49 1.094575
C22 C24 1.392949
C22 C23 1.401118
C23 C26 1.481585
C23 C25 1.395775
C24 H50 1.083979
C24 C27 1.385343
C25 H51 1.082893
C25 C28 1.385238
C26 C29 1.462112
C26 C30 1.346031
C27 C28 1.386962
C27 H52 1.082054
C28 H53 1.082098
C30 H54 1.087137
C31 H55 1.086371
C31 H56 1.089961
C31 H57 1.089994
C32 H58 1.091240
C32 H59 1.086303
C32 H60 1.091534

Solvation input

CPCM Dielectric -0.05626394Eh

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 -1459.12147857 Eh
Nuclear Repulsion 3394.91977861 Eh
Electronic Energy -4854.04125718 Eh
One Electron Energy -8741.05630118 Eh
Two Electron Energy 3887.01504400 Eh
Potential Energy -2911.96171304 Eh
Kinetic Energy 1452.84023447 Eh
Virial Ratio 2.00432342
Dispersion correction -0.038133424 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.28444 -22.50241 -0.21797
y -16.22930 15.18461 -1.04469
z 3.68762 -1.90130 1.78632
μ [Debye] 5.28903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12147857 Eh
Final Single Point Energy -1459.15961199
CPCM Dielectric -0.05626394 Eh
Nuclear Repulsion 3394.91977861 Eh
Dispersion correction -0.038133424 Eh

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