GENERAL INFO

Title: Methoprene_CONF236_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349504
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 1.428972
O1 C14 1.408115
O2 C20 1.444354
O2 C19 1.333768
O3 C19 1.214682
C4 H23 1.093708
C4 H24 1.092874
C4 C5 1.525085
C4 C6 1.524726
C5 H26 1.094056
C5 C7 1.532407
C5 H25 1.096167
C6 H27 1.096861
C6 C8 1.528402
C6 H28 1.094809
C7 C11 1.527817
C7 C10 1.528032
C8 C9 1.537255
C8 C12 1.523421
C8 H29 1.097381
C9 H31 1.094404
C9 C13 1.489873
C9 H30 1.095894
C10 H32 1.091733
C10 H34 1.090963
C10 H33 1.090568
C11 H37 1.090902
C11 H36 1.091079
C11 H35 1.090629
C12 H39 1.092886
C12 H38 1.090390
C12 H40 1.091506
C13 C15 1.337273
C13 H41 1.086699
C14 H43 1.094568
C14 H44 1.094402
C14 H42 1.090494
C15 C16 1.460481
C15 H45 1.086562
C16 C17 1.495524
C16 C18 1.351393
C17 H46 1.091392
C17 H47 1.082236
C17 H48 1.091395
C18 H49 1.084056
C18 C19 1.464218
C20 C21 1.516450
C20 C22 1.513155
C20 H50 1.092071
C21 H53 1.090287
C21 H52 1.091216
C21 H51 1.089691
C22 H54 1.090409
C22 H56 1.089617
C22 H55 1.091211

Solvation input

CPCM Dielectric -0.02812392Eh

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 -970.27518839 Eh
Nuclear Repulsion 1767.01787125 Eh
Electronic Energy -2737.29305964 Eh
One Electron Energy -4827.02563506 Eh
Two Electron Energy 2089.73257543 Eh
Potential Energy -1935.89018809 Eh
Kinetic Energy 965.61499970 Eh
Virial Ratio 2.00482614
Dispersion correction -0.023347033 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.89613 20.59492 -1.30121
y 12.16260 -11.91535 0.24725
z 6.22851 -5.04647 1.18204
μ [Debye] 4.51231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27518839 Eh
Final Single Point Energy -970.29853542
CPCM Dielectric -0.02812392 Eh
Nuclear Repulsion 1767.01787125 Eh
Dispersion correction -0.023347033 Eh

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