GENERAL INFO

Title: coumoxystrobin_CONF769_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422903
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 1.355043
O1 C13 1.350676
O2 C18 1.344028
O2 C21 1.417637
O3 C14 1.208645
O4 C31 1.425271
O4 C29 1.328447
O5 C30 1.321793
O5 C32 1.425143
O6 C29 1.212595
C7 H33 1.091334
C7 C8 1.501779
C7 H34 1.091307
C7 C9 1.529762
C8 C14 1.454746
C8 C10 1.358743
C9 C12 1.522444
C9 H35 1.095028
C9 H36 1.094461
C10 C11 1.446183
C10 C15 1.494086
C11 C13 1.394280
C11 C16 1.397316
C12 C20 1.520983
C12 H37 1.094681
C12 H38 1.094197
C13 C17 1.381830
C15 H40 1.091665
C15 H39 1.085472
C15 H41 1.091653
C16 H42 1.081494
C16 C19 1.379205
C17 C18 1.389951
C17 H43 1.083207
C18 C19 1.399191
C19 H44 1.079574
C20 H46 1.091825
C20 H47 1.091165
C20 H45 1.092041
C21 C22 1.507826
C21 H48 1.094232
C21 H49 1.091219
C22 C24 1.391963
C22 C23 1.399626
C23 C26 1.483227
C23 C25 1.393699
C24 C27 1.386059
C24 H50 1.082978
C25 C28 1.385625
C25 H51 1.083227
C26 C30 1.345459
C26 C29 1.466158
C27 H52 1.082467
C27 C28 1.387193
C28 H53 1.082420
C30 H54 1.087937
C31 H57 1.086874
C31 H55 1.090556
C31 H56 1.090565
C32 H60 1.086959
C32 H58 1.091307
C32 H59 1.091200

Solvation input

CPCM Dielectric -0.04475574Eh

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 -1459.13743593 Eh
Nuclear Repulsion 3131.65482082 Eh
Electronic Energy -4590.79225675 Eh
One Electron Energy -8213.55710676 Eh
Two Electron Energy 3622.76485001 Eh
Potential Energy -2911.98008296 Eh
Kinetic Energy 1452.84264702 Eh
Virial Ratio 2.00433274
Dispersion correction -0.030584218 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.05327 -30.62560 -1.57233
y -19.63591 16.58903 -3.04688
z -4.73315 3.00968 -1.72347
μ [Debye] 9.75402

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13743593 Eh
Final Single Point Energy -1459.16802015
CPCM Dielectric -0.04475574 Eh
Nuclear Repulsion 3131.65482082 Eh
Dispersion correction -0.030584218 Eh

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