GENERAL INFO

Title: Methoprene_CONF164_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349535
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 1.408653
O1 C7 1.430050
O2 C19 1.333616
O2 C20 1.444551
O3 C19 1.214767
C4 C5 1.524747
C4 H23 1.094291
C4 H24 1.093018
C4 C6 1.524197
C5 H25 1.095406
C5 C7 1.535363
C5 H26 1.094171
C6 H27 1.096720
C6 C8 1.528957
C6 H28 1.094904
C7 C11 1.524107
C7 C10 1.527801
C8 H29 1.097373
C8 C9 1.536842
C8 C12 1.523376
C9 H31 1.094277
C9 H30 1.095848
C9 C13 1.489824
C10 H32 1.091294
C10 H33 1.090569
C10 H34 1.091769
C11 H37 1.090215
C11 H35 1.091773
C11 H36 1.090911
C12 H38 1.090558
C12 H39 1.092762
C12 H40 1.091444
C13 C15 1.337105
C13 H41 1.086593
C14 H43 1.090223
C14 H44 1.094513
C14 H42 1.094440
C15 C16 1.460748
C15 H45 1.086519
C16 C17 1.495246
C16 C18 1.351259
C17 H47 1.082058
C17 H46 1.091391
C17 H48 1.091326
C18 H49 1.083796
C18 C19 1.464141
C20 C21 1.516046
C20 H50 1.091923
C20 C22 1.513178
C21 H53 1.090285
C21 H52 1.091146
C21 H51 1.089817
C22 H55 1.090273
C22 H54 1.089744
C22 H56 1.091112

Solvation input

CPCM Dielectric -0.02839573Eh

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 -970.27548924 Eh
Nuclear Repulsion 1785.25998466 Eh
Electronic Energy -2755.53547390 Eh
One Electron Energy -4863.00060209 Eh
Two Electron Energy 2107.46512819 Eh
Potential Energy -1935.89313430 Eh
Kinetic Energy 965.61764506 Eh
Virial Ratio 2.00482369
Dispersion correction -0.023853948 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.48611 18.15838 -0.32773
y 9.66721 -10.02345 -0.35624
z 6.20266 -4.96793 1.23473
μ [Debye] 3.37099

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27548924 Eh
Final Single Point Energy -970.29934319
CPCM Dielectric -0.02839573 Eh
Nuclear Repulsion 1785.25998466 Eh
Dispersion correction -0.023853948 Eh

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