GENERAL INFO

Title: Methoprene_CONF335_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349470
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 1.429714
O1 C14 1.408310
O2 C20 1.444158
O2 C19 1.333795
O3 C19 1.214922
C4 H24 1.092901
C4 C6 1.527619
C4 H23 1.093142
C4 C5 1.525782
C5 H26 1.094443
C5 C7 1.534882
C5 H25 1.094197
C6 H27 1.095561
C6 C8 1.530887
C6 H28 1.095041
C7 C11 1.523943
C7 C10 1.527538
C8 C12 1.523900
C8 H29 1.096421
C8 C9 1.536833
C9 H31 1.094364
C9 C13 1.489373
C9 H30 1.095665
C10 H32 1.091288
C10 H33 1.090633
C10 H34 1.091807
C11 H36 1.090122
C11 H35 1.090826
C11 H37 1.091754
C12 H40 1.090591
C12 H38 1.092761
C12 H39 1.091422
C13 H41 1.086511
C13 C15 1.337166
C14 H43 1.094611
C14 H42 1.094883
C14 H44 1.090248
C15 H45 1.086544
C15 C16 1.460386
C16 C17 1.494886
C16 C18 1.351045
C17 H47 1.082174
C17 H46 1.091501
C17 H48 1.091174
C18 H49 1.083776
C18 C19 1.464148
C20 H50 1.092465
C20 C21 1.513570
C20 C22 1.516221
C21 H53 1.090363
C21 H52 1.089699
C21 H51 1.091045
C22 H56 1.089606
C22 H55 1.090231
C22 H54 1.091037

Solvation input

CPCM Dielectric -0.02887098Eh

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 -970.27452163 Eh
Nuclear Repulsion 1790.95289404 Eh
Electronic Energy -2761.22741567 Eh
One Electron Energy -4874.21922719 Eh
Two Electron Energy 2112.99181152 Eh
Potential Energy -1935.89271478 Eh
Kinetic Energy 965.61819315 Eh
Virial Ratio 2.00482212
Dispersion correction -0.024906717 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.59302 18.25893 -0.33409
y 6.20767 -6.80633 -0.59866
z 1.74657 -1.59907 0.14750
μ [Debye] 1.78246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27452163 Eh
Final Single Point Energy -970.29942835
CPCM Dielectric -0.02887098 Eh
Nuclear Repulsion 1790.95289404 Eh
Dispersion correction -0.024906717 Eh

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