GENERAL INFO

Title: Methoprene_CONF646_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349401
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 1.408701
O1 C7 1.429968
O2 C20 1.444379
O2 C19 1.333728
O3 C19 1.214737
C4 C6 1.524795
C4 C5 1.523538
C4 H23 1.094391
C4 H24 1.092420
C5 H25 1.094498
C5 H26 1.095404
C5 C7 1.536624
C6 H28 1.095001
C6 H27 1.096608
C6 C8 1.528854
C7 C11 1.528014
C7 C10 1.524278
C8 C12 1.524471
C8 H29 1.096783
C8 C9 1.539243
C9 H30 1.093016
C9 C13 1.493620
C9 H31 1.094679
C10 H34 1.090142
C10 H33 1.090858
C10 H32 1.091738
C11 H35 1.090637
C11 H37 1.091206
C11 H36 1.091862
C12 H39 1.091510
C12 H40 1.090005
C12 H38 1.092891
C13 C15 1.337496
C13 H41 1.085015
C14 H44 1.094482
C14 H43 1.090274
C14 H42 1.094446
C15 C16 1.460306
C15 H45 1.086953
C16 C17 1.494752
C16 C18 1.351117
C17 H47 1.082355
C17 H48 1.091496
C17 H46 1.091182
C18 H49 1.083781
C18 C19 1.464270
C20 C22 1.516173
C20 H50 1.092140
C20 C21 1.513308
C21 H51 1.090237
C21 H53 1.089714
C21 H52 1.091155
C22 H54 1.089686
C22 H56 1.090276
C22 H55 1.091192

Solvation input

CPCM Dielectric -0.02873015Eh

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 -970.27440352 Eh
Nuclear Repulsion 1758.03214788 Eh
Electronic Energy -2728.30655140 Eh
One Electron Energy -4808.54049535 Eh
Two Electron Energy 2080.23394395 Eh
Potential Energy -1935.88561725 Eh
Kinetic Energy 965.61121373 Eh
Virial Ratio 2.00482926
Dispersion correction -0.023613112 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.55930 19.83186 -0.72744
y 10.43095 -10.80953 -0.37857
z -2.50826 2.48815 -0.02011
μ [Debye] 2.08504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27440352 Eh
Final Single Point Energy -970.29801663
CPCM Dielectric -0.02873015 Eh
Nuclear Repulsion 1758.03214788 Eh
Dispersion correction -0.023613112 Eh

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