GENERAL INFO

Title: Methoprene_CONF200_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349519
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 1.408430
O1 C7 1.429649
O2 C20 1.444366
O2 C19 1.333667
O3 C19 1.214831
C4 H23 1.094358
C4 H24 1.092867
C4 C6 1.524162
C4 C5 1.524495
C5 H26 1.094361
C5 H25 1.095325
C5 C7 1.535128
C6 H27 1.096792
C6 C8 1.528569
C6 H28 1.095341
C7 C11 1.524100
C7 C10 1.527763
C8 C12 1.523579
C8 H29 1.097402
C8 C9 1.535097
C9 H30 1.096325
C9 C13 1.490460
C9 H31 1.094391
C10 H34 1.090565
C10 H33 1.091194
C10 H32 1.091865
C11 H37 1.090927
C11 H36 1.091753
C11 H35 1.090095
C12 H39 1.092790
C12 H38 1.090301
C12 H40 1.091527
C13 C15 1.337263
C13 H41 1.086756
C14 H43 1.094521
C14 H42 1.094416
C14 H44 1.090309
C15 C16 1.460917
C15 H45 1.086553
C16 C17 1.495156
C16 C18 1.351248
C17 H47 1.082174
C17 H46 1.091298
C17 H48 1.091412
C18 H49 1.083806
C18 C19 1.464641
C20 C21 1.516011
C20 H50 1.092107
C20 C22 1.513332
C21 H53 1.089744
C21 H51 1.091158
C21 H52 1.090248
C22 H56 1.090276
C22 H55 1.089755
C22 H54 1.091095

Solvation input

CPCM Dielectric -0.02861083Eh

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 -970.27573349 Eh
Nuclear Repulsion 1770.39599798 Eh
Electronic Energy -2740.67173147 Eh
One Electron Energy -4833.26860997 Eh
Two Electron Energy 2092.59687850 Eh
Potential Energy -1935.89049772 Eh
Kinetic Energy 965.61476423 Eh
Virial Ratio 2.00482694
Dispersion correction -0.023665676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.17467 18.90889 -0.26578
y 9.35046 -9.71312 -0.36266
z 5.83584 -4.69072 1.14511
μ [Debye] 3.12698

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27573349 Eh
Final Single Point Energy -970.29939916
CPCM Dielectric -0.02861083 Eh
Nuclear Repulsion 1770.39599798 Eh
Dispersion correction -0.023665676 Eh

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