GENERAL INFO

Title: Methoprene_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349534
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 1.408031
O1 C7 1.430533
O2 C19 1.334038
O2 C20 1.444470
O3 C19 1.215760
C4 H23 1.090340
C4 H24 1.093669
C4 C5 1.525370
C4 C6 1.526442
C5 C7 1.531674
C5 H25 1.096001
C5 H26 1.093581
C6 H28 1.096586
C6 H27 1.095223
C6 C8 1.533911
C7 C10 1.527586
C7 C11 1.527055
C8 H29 1.096752
C8 C9 1.539858
C8 C12 1.524200
C9 H30 1.096016
C9 C13 1.488721
C9 H31 1.094420
C10 H34 1.091073
C10 H32 1.091941
C10 H33 1.090670
C11 H35 1.091158
C11 H37 1.091160
C11 H36 1.090880
C12 H38 1.091075
C12 H39 1.092775
C12 H40 1.091642
C13 H41 1.086323
C13 C15 1.338116
C14 H42 1.090589
C14 H44 1.094529
C14 H43 1.095111
C15 C16 1.459843
C15 H45 1.086462
C16 C18 1.352260
C16 C17 1.495819
C17 H47 1.092592
C17 H46 1.090734
C17 H48 1.082350
C18 H49 1.084180
C18 C19 1.463787
C20 C21 1.516724
C20 H50 1.091965
C20 C22 1.512524
C21 H52 1.091282
C21 H51 1.090001
C21 H53 1.090288
C22 H55 1.091208
C22 H54 1.090434
C22 H56 1.089700

Solvation input

CPCM Dielectric -0.02796546Eh

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 -970.27327565 Eh
Nuclear Repulsion 1924.92552609 Eh
Electronic Energy -2895.19880174 Eh
One Electron Energy -5143.53560785 Eh
Two Electron Energy 2248.33680611 Eh
Potential Energy -1935.88074533 Eh
Kinetic Energy 965.60746968 Eh
Virial Ratio 2.00483199
Dispersion correction -0.028174861 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.39255 14.33960 -1.05295
y 8.62038 -8.37081 0.24957
z 3.91123 -3.43084 0.48039
μ [Debye] 3.00940

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27327565 Eh
Final Single Point Energy -970.30145051
CPCM Dielectric -0.02796546 Eh
Nuclear Repulsion 1924.92552609 Eh
Dispersion correction -0.028174861 Eh

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