GENERAL INFO

Title: Methoprene_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349547
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 1.407518
O1 C7 1.431404
O2 C19 1.333904
O2 C20 1.445036
O3 C19 1.215997
C4 H23 1.090596
C4 H24 1.093888
C4 C5 1.525711
C4 C6 1.526759
C5 C7 1.532596
C5 H25 1.095827
C5 H26 1.093774
C6 H28 1.096395
C6 H27 1.094880
C6 C8 1.534580
C7 C10 1.527913
C7 C11 1.527019
C8 C12 1.524278
C8 H29 1.096621
C8 C9 1.540377
C9 H30 1.095700
C9 C13 1.488439
C9 H31 1.094171
C10 H34 1.091105
C10 H32 1.091936
C10 H33 1.090580
C11 H35 1.091095
C11 H37 1.091118
C11 H36 1.090906
C12 H38 1.091023
C12 H39 1.092596
C12 H40 1.091571
C13 H41 1.086071
C13 C15 1.338146
C14 H42 1.090076
C14 H44 1.094124
C14 H43 1.094608
C15 C16 1.460367
C15 H45 1.086397
C16 C18 1.352435
C16 C17 1.495431
C17 H46 1.092642
C17 H48 1.090396
C17 H47 1.082140
C18 H49 1.083905
C18 C19 1.464021
C20 C21 1.516701
C20 H50 1.091908
C20 C22 1.513319
C21 H52 1.091125
C21 H51 1.089974
C21 H53 1.090224
C22 H55 1.091106
C22 H54 1.090226
C22 H56 1.089738

Solvation input

CPCM Dielectric -0.02808555Eh

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 -970.27316205 Eh
Nuclear Repulsion 1931.23218502 Eh
Electronic Energy -2901.50534707 Eh
One Electron Energy -5156.16154534 Eh
Two Electron Energy 2254.65619827 Eh
Potential Energy -1935.87563510 Eh
Kinetic Energy 965.60247305 Eh
Virial Ratio 2.00483707
Dispersion correction -0.028369793 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.31071 14.21711 -1.09360
y 9.04992 -8.70121 0.34871
z 4.30974 -3.75425 0.55549
μ [Debye] 3.24130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27316205 Eh
Final Single Point Energy -970.30153185
CPCM Dielectric -0.02808555 Eh
Nuclear Repulsion 1931.23218502 Eh
Dispersion correction -0.028369793 Eh

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