GENERAL INFO

Title: Acequinocyl_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345045
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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 C27 1.355839
O1 C17 1.369029
O2 C18 1.214448
O3 C22 1.214158
O4 C27 1.200743
C5 H30 1.094392
C5 H29 1.094820
C5 C7 1.523341
C5 C6 1.526580
C6 H31 1.094792
C6 H32 1.095063
C6 C8 1.527636
C7 H34 1.090588
C7 H33 1.095684
C7 C9 1.525178
C8 C10 1.526582
C8 H35 1.094103
C8 H36 1.095317
C9 H37 1.093936
C9 C11 1.527938
C9 H38 1.095161
C10 H40 1.094673
C10 C12 1.527178
C10 H39 1.095212
C11 H42 1.091883
C11 H41 1.091874
C11 C13 1.538280
C12 H43 1.094701
C12 H44 1.094594
C12 C14 1.523113
C13 C15 1.494754
C13 H46 1.092716
C13 H45 1.088928
C14 H48 1.095660
C14 C16 1.523188
C14 H47 1.095234
C15 C18 1.488543
C15 C17 1.338980
C16 C21 1.521655
C16 H50 1.094369
C16 H49 1.094328
C17 C22 1.480577
C18 C19 1.480197
C19 C23 1.389270
C19 C20 1.395896
C20 C24 1.389298
C20 C22 1.473267
C21 H51 1.091888
C21 H53 1.090935
C21 H52 1.091869
C23 H54 1.081579
C23 C25 1.386156
C24 H55 1.081616
C24 C26 1.385900
C25 C26 1.388472
C25 H56 1.081572
C26 H57 1.081442
C27 C28 1.488204
C28 H60 1.089004
C28 H58 1.091779
C28 H59 1.085812

Solvation input

CPCM Dielectric -0.03298931Eh

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 -1234.88045333 Eh
Nuclear Repulsion 2824.37863139 Eh
Electronic Energy -4059.25908473 Eh
One Electron Energy -7295.32788810 Eh
Two Electron Energy 3236.06880338 Eh
Potential Energy -2464.18535711 Eh
Kinetic Energy 1229.30490378 Eh
Virial Ratio 2.00453553
Dispersion correction -0.037582060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.90265 19.04453 0.14189
y 2.45605 -2.18671 0.26934
z 32.95329 -33.14202 -0.18873
μ [Debye] 0.91043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88045333 Eh
Final Single Point Energy -1234.91803539
CPCM Dielectric -0.03298931 Eh
Nuclear Repulsion 2824.37863139 Eh
Dispersion correction -0.037582060 Eh

Report data Creative Commons License
This HTML file Creative Commons License