GENERAL INFO

Title: Methoprene_CONF114_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349543
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 C14 1.408702
O1 C7 1.430929
O2 C19 1.334460
O2 C20 1.444498
O3 C19 1.215645
C4 H24 1.091718
C4 H23 1.092723
C4 C5 1.523735
C4 C6 1.526802
C5 H26 1.095428
C5 H25 1.094625
C5 C7 1.535734
C6 H27 1.095819
C6 C8 1.535876
C6 H28 1.094893
C7 C10 1.524589
C7 C11 1.527987
C8 H29 1.094693
C8 C9 1.541333
C8 C12 1.524733
C9 H31 1.096332
C9 H30 1.092958
C9 C13 1.489234
C10 H33 1.091718
C10 H34 1.090662
C10 H32 1.090221
C11 H36 1.091216
C11 H35 1.091778
C11 H37 1.090635
C12 H38 1.091028
C12 H40 1.091743
C12 H39 1.091473
C13 H41 1.085620
C13 C15 1.338456
C14 H43 1.090401
C14 H42 1.094548
C14 H44 1.094680
C15 H45 1.086446
C15 C16 1.459240
C16 C17 1.495318
C16 C18 1.352006
C17 H47 1.082389
C17 H46 1.090324
C17 H48 1.093020
C18 C19 1.463017
C18 H49 1.083979
C20 C22 1.513219
C20 H50 1.092045
C20 C21 1.515744
C21 H53 1.089799
C21 H51 1.091136
C21 H52 1.090221
C22 H54 1.091055
C22 H55 1.089759
C22 H56 1.090308

Solvation input

CPCM Dielectric -0.02803075Eh

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 -970.27250307 Eh
Nuclear Repulsion 1918.98358368 Eh
Electronic Energy -2889.25608676 Eh
One Electron Energy -5130.90533769 Eh
Two Electron Energy 2241.64925094 Eh
Potential Energy -1935.88224684 Eh
Kinetic Energy 965.60974377 Eh
Virial Ratio 2.00482882
Dispersion correction -0.028820902 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.04249 14.01278 -1.02971
y 5.37275 -5.97300 -0.60024
z -3.40769 1.92966 -1.47803
μ [Debye] 4.82617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27250307 Eh
Final Single Point Energy -970.30132398
CPCM Dielectric -0.02803075 Eh
Nuclear Repulsion 1918.98358368 Eh
Dispersion correction -0.028820902 Eh

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