GENERAL INFO

Title: Methoprene_CONF448_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349442
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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 C7 1.429378
O1 C14 1.408695
O2 C20 1.444189
O2 C19 1.333901
O3 C19 1.214732
C4 H23 1.092916
C4 H24 1.094310
C4 C6 1.523670
C4 C5 1.523971
C5 H25 1.095350
C5 H26 1.094116
C5 C7 1.535877
C6 C8 1.528112
C6 H27 1.094849
C6 H28 1.096249
C7 C11 1.524570
C7 C10 1.528263
C8 C12 1.525043
C8 H29 1.095797
C8 C9 1.538587
C9 H30 1.091975
C9 H31 1.095972
C9 C13 1.492307
C10 H32 1.090608
C10 H34 1.091197
C10 H33 1.091542
C11 H37 1.090660
C11 H35 1.090098
C11 H36 1.091689
C12 H39 1.091872
C12 H40 1.091502
C12 H38 1.091198
C13 H41 1.086605
C13 C15 1.336659
C14 H42 1.090304
C14 H43 1.094686
C14 H44 1.094862
C15 C16 1.468290
C15 H45 1.087279
C16 C17 1.496265
C16 C18 1.348825
C17 H46 1.091462
C17 H48 1.082955
C17 H47 1.092921
C18 H49 1.083110
C18 C19 1.464418
C20 C21 1.516473
C20 C22 1.513640
C20 H50 1.092481
C21 H52 1.090163
C21 H51 1.091092
C21 H53 1.089238
C22 H54 1.089458
C22 H56 1.091273
C22 H55 1.090338

Solvation input

CPCM Dielectric -0.02873030Eh

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 -970.27199362 Eh
Nuclear Repulsion 1851.36272400 Eh
Electronic Energy -2821.63471762 Eh
One Electron Energy -4995.18241013 Eh
Two Electron Energy 2173.54769252 Eh
Potential Energy -1935.88138079 Eh
Kinetic Energy 965.60938716 Eh
Virial Ratio 2.00482867
Dispersion correction -0.026508371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.87059 16.04614 -0.82445
y 3.85470 -4.64166 -0.78696
z 7.94955 -6.89351 1.05604
μ [Debye] 3.94941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27199362 Eh
Final Single Point Energy -970.29850199
CPCM Dielectric -0.0287303 Eh
Nuclear Repulsion 1851.362724 Eh
Dispersion correction -0.026508371 Eh

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