GENERAL INFO

Title: Methoprene_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349520
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 1.407654
O1 C7 1.431120
O2 C19 1.333124
O2 C20 1.444771
O3 C19 1.215916
C4 H23 1.090585
C4 H24 1.093659
C4 C5 1.525168
C4 C6 1.526307
C5 C7 1.531699
C5 H25 1.096044
C5 H26 1.093637
C6 H28 1.096512
C6 H27 1.094985
C6 C8 1.534147
C7 C10 1.527777
C7 C11 1.526973
C8 H29 1.096665
C8 C9 1.540247
C8 C12 1.524247
C9 H30 1.095753
C9 C13 1.489052
C9 H31 1.094383
C10 H34 1.091063
C10 H32 1.091997
C10 H33 1.090798
C11 H35 1.091200
C11 H37 1.091330
C11 H36 1.091011
C12 H38 1.091104
C12 H39 1.092817
C12 H40 1.091687
C13 H41 1.086369
C13 C15 1.338244
C14 H44 1.094866
C14 H42 1.094580
C14 H43 1.090845
C15 H45 1.086490
C15 C16 1.460457
C16 C17 1.495678
C16 C18 1.352308
C17 H46 1.092556
C17 H47 1.082635
C17 H48 1.090781
C18 H49 1.084193
C18 C19 1.464726
C20 C21 1.513081
C20 H50 1.092110
C20 C22 1.515735
C21 H53 1.089726
C21 H52 1.091325
C21 H51 1.090511
C22 H55 1.091166
C22 H54 1.089768
C22 H56 1.090430

Solvation input

CPCM Dielectric -0.02808403Eh

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 -970.27334840 Eh
Nuclear Repulsion 1920.71127206 Eh
Electronic Energy -2890.98462046 Eh
One Electron Energy -5135.13079274 Eh
Two Electron Energy 2244.14617227 Eh
Potential Energy -1935.87284979 Eh
Kinetic Energy 965.59950139 Eh
Virial Ratio 2.00484036
Dispersion correction -0.027971910 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.84946 13.75360 -1.09585
y 6.70321 -6.43701 0.26621
z 2.86800 -2.39189 0.47611
μ [Debye] 3.11144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2733484 Eh
Final Single Point Energy -970.30132031
CPCM Dielectric -0.02808403 Eh
Nuclear Repulsion 1920.71127206 Eh
Dispersion correction -0.027971910 Eh

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