GENERAL INFO

Title: Methoprene_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349380
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 1.429812
O1 C14 1.408535
O2 C20 1.444273
O2 C19 1.333812
O3 C19 1.214969
C4 H23 1.093755
C4 C5 1.523946
C4 C6 1.525758
C4 H24 1.092439
C5 C7 1.536212
C5 H26 1.093965
C5 H25 1.095754
C6 H27 1.095752
C6 H28 1.095862
C6 C8 1.530979
C7 C10 1.528280
C7 C11 1.523724
C8 C9 1.540387
C8 H29 1.096165
C8 C12 1.525592
C9 H31 1.094238
C9 C13 1.490157
C9 H30 1.096613
C10 H32 1.091020
C10 H34 1.091247
C10 H33 1.091933
C11 H37 1.090764
C11 H36 1.091787
C11 H35 1.089172
C12 H39 1.092669
C12 H38 1.091332
C12 H40 1.091246
C13 H41 1.086330
C13 C15 1.337206
C14 H43 1.090244
C14 H44 1.094397
C14 H42 1.094559
C15 H45 1.086388
C15 C16 1.459389
C16 C17 1.495231
C16 C18 1.351716
C17 H48 1.081990
C17 H46 1.090566
C17 H47 1.092654
C18 H49 1.083744
C18 C19 1.463883
C20 C21 1.513073
C20 H50 1.092160
C20 C22 1.516394
C21 H53 1.089751
C21 H52 1.091038
C21 H51 1.090272
C22 H56 1.090272
C22 H55 1.091137
C22 H54 1.089689

Solvation input

CPCM Dielectric -0.02933698Eh

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 -970.27244475 Eh
Nuclear Repulsion 1904.33902961 Eh
Electronic Energy -2874.61147436 Eh
One Electron Energy -5101.20226642 Eh
Two Electron Energy 2226.59079205 Eh
Potential Energy -1935.89071903 Eh
Kinetic Energy 965.61827428 Eh
Virial Ratio 2.00481989
Dispersion correction -0.028599924 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.86658 14.55002 -1.31656
y 3.10190 -3.70077 -0.59886
z 1.22404 -1.11605 0.10799
μ [Debye] 3.68659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27244475 Eh
Final Single Point Energy -970.30104468
CPCM Dielectric -0.02933698 Eh
Nuclear Repulsion 1904.33902961 Eh
Dispersion correction -0.028599924 Eh

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