GENERAL INFO

Title: Methoprene_CONF382_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349456
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 1.408707
O1 C7 1.429598
O2 C20 1.444394
O2 C19 1.333688
O3 C19 1.215149
C4 H23 1.092474
C4 C6 1.526804
C4 H24 1.093263
C4 C5 1.525315
C5 H26 1.093476
C5 H25 1.096294
C5 C7 1.533200
C6 H27 1.095155
C6 H28 1.095627
C6 C8 1.530241
C7 C10 1.528215
C7 C11 1.527577
C8 H29 1.096139
C8 C12 1.524122
C8 C9 1.535882
C9 H31 1.095354
C9 C13 1.489512
C9 H30 1.094502
C10 H33 1.091863
C10 H32 1.091243
C10 H34 1.090758
C11 H37 1.091239
C11 H35 1.091028
C11 H36 1.090936
C12 H38 1.091412
C12 H39 1.093020
C12 H40 1.090925
C13 C15 1.337653
C13 H41 1.086579
C14 H42 1.094260
C14 H43 1.090326
C14 H44 1.094639
C15 H45 1.086489
C15 C16 1.460961
C16 C17 1.495161
C16 C18 1.351803
C17 H48 1.082125
C17 H46 1.091273
C17 H47 1.091405
C18 H49 1.083958
C18 C19 1.464884
C20 C22 1.516164
C20 C21 1.513561
C20 H50 1.092222
C21 H51 1.091145
C21 H52 1.089822
C21 H53 1.090217
C22 H55 1.091074
C22 H54 1.089564
C22 H56 1.090248

Solvation input

CPCM Dielectric -0.02856735Eh

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 -970.27427955 Eh
Nuclear Repulsion 1746.19717778 Eh
Electronic Energy -2716.47145733 Eh
One Electron Energy -4784.91957145 Eh
Two Electron Energy 2068.44811412 Eh
Potential Energy -1935.87653317 Eh
Kinetic Energy 965.60225362 Eh
Virial Ratio 2.00483846
Dispersion correction -0.023958474 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.79686 21.14604 -0.65082
y 7.25647 -6.44613 0.81034
z 1.49407 -0.96694 0.52713
μ [Debye] 2.96214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27427955 Eh
Final Single Point Energy -970.29823802
CPCM Dielectric -0.02856735 Eh
Nuclear Repulsion 1746.19717778 Eh
Dispersion correction -0.023958474 Eh

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