GENERAL INFO

Title: Methoprene_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349528
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 1.407648
O1 C7 1.430738
O2 C19 1.333840
O2 C20 1.444084
O3 C19 1.215743
C4 C5 1.525277
C4 H23 1.090847
C4 H24 1.093849
C4 C6 1.527596
C5 H25 1.096173
C5 H26 1.094093
C5 C7 1.532297
C6 H27 1.094732
C6 H28 1.096496
C6 C8 1.534759
C7 C10 1.527755
C7 C11 1.526910
C8 C9 1.541281
C8 H29 1.096506
C8 C12 1.524064
C9 C13 1.488079
C9 H30 1.094992
C9 H31 1.094329
C10 H32 1.090601
C10 H34 1.091823
C10 H33 1.091088
C11 H37 1.091152
C11 H35 1.091064
C11 H36 1.091018
C12 H40 1.091652
C12 H38 1.091120
C12 H39 1.092769
C13 C15 1.337827
C13 H41 1.086139
C14 H43 1.094851
C14 H44 1.094224
C14 H42 1.089674
C15 H45 1.086514
C15 C16 1.459141
C16 C17 1.496059
C16 C18 1.351877
C17 H46 1.092776
C17 H48 1.090408
C17 H47 1.082362
C18 C19 1.463440
C18 H49 1.084115
C20 C21 1.516771
C20 H50 1.091808
C20 C22 1.512566
C21 H52 1.090158
C21 H51 1.091296
C21 H53 1.090632
C22 H55 1.091208
C22 H54 1.090411
C22 H56 1.089712

Solvation input

CPCM Dielectric -0.02829549Eh

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 -970.27269474 Eh
Nuclear Repulsion 1952.36992028 Eh
Electronic Energy -2922.64261503 Eh
One Electron Energy -5198.50421243 Eh
Two Electron Energy 2275.86159741 Eh
Potential Energy -1935.88612216 Eh
Kinetic Energy 965.61342742 Eh
Virial Ratio 2.00482519
Dispersion correction -0.029091640 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.90979 13.72774 -1.18205
y 9.87031 -9.32612 0.54419
z 4.77725 -4.12999 0.64725
μ [Debye] 3.69420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27269474 Eh
Final Single Point Energy -970.30178638
CPCM Dielectric -0.02829549 Eh
Nuclear Repulsion 1952.36992028 Eh
Dispersion correction -0.029091640 Eh

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