GENERAL INFO

Title: Methoprene_CONF546_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349419
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 1.430038
O1 C14 1.408440
O2 C20 1.444431
O2 C19 1.333983
O3 C19 1.214945
C4 C5 1.524097
C4 H23 1.094557
C4 C6 1.524966
C4 H24 1.092876
C5 H25 1.095366
C5 H26 1.094557
C5 C7 1.535838
C6 H28 1.095802
C6 C8 1.528482
C6 H27 1.096292
C7 C10 1.528129
C7 C11 1.524159
C8 H29 1.095909
C8 C12 1.525442
C8 C9 1.537892
C9 C13 1.490870
C9 H30 1.093179
C9 H31 1.096137
C10 H32 1.090685
C10 H33 1.091869
C10 H34 1.091275
C11 H35 1.090133
C11 H36 1.091732
C11 H37 1.090799
C12 H40 1.091794
C12 H39 1.092153
C12 H38 1.090194
C13 C15 1.337652
C13 H41 1.085622
C14 H44 1.094616
C14 H42 1.090217
C14 H43 1.094468
C15 H45 1.086654
C15 C16 1.460932
C16 C17 1.495137
C16 C18 1.351494
C17 H47 1.082043
C17 H48 1.091044
C17 H46 1.091623
C18 C19 1.464645
C18 H49 1.083858
C20 H50 1.092135
C20 C22 1.513250
C20 C21 1.516546
C21 H52 1.091081
C21 H53 1.090234
C21 H51 1.089592
C22 H56 1.089748
C22 H54 1.090265
C22 H55 1.091155

Solvation input

CPCM Dielectric -0.02881712Eh

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 -970.27473198 Eh
Nuclear Repulsion 1759.28290548 Eh
Electronic Energy -2729.55763745 Eh
One Electron Energy -4811.06828206 Eh
Two Electron Energy 2081.51064460 Eh
Potential Energy -1935.88287439 Eh
Kinetic Energy 965.60814241 Eh
Virial Ratio 2.00483280
Dispersion correction -0.023860100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.86960 17.81280 -0.05680
y 9.62796 -9.37753 0.25044
z -1.23599 0.24603 -0.98995
μ [Debye] 2.59955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27473198 Eh
Final Single Point Energy -970.29859208
CPCM Dielectric -0.02881712 Eh
Nuclear Repulsion 1759.28290548 Eh
Dispersion correction -0.023860100 Eh

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