GENERAL INFO

Title: Methoprene_CONF506_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349429
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 1.429250
O1 C14 1.407610
O2 C20 1.443812
O2 C19 1.334074
O3 C19 1.214876
C4 H23 1.093932
C4 C6 1.524905
C4 C5 1.525195
C4 H24 1.092907
C5 H25 1.096173
C5 H26 1.094010
C5 C7 1.532460
C6 H28 1.095794
C6 C8 1.527842
C6 H27 1.095996
C7 C11 1.527606
C7 C10 1.528037
C8 H29 1.096077
C8 C12 1.524887
C8 C9 1.539865
C9 C13 1.491081
C9 H30 1.093171
C9 H31 1.095486
C10 H32 1.090853
C10 H34 1.090685
C10 H33 1.091754
C11 H37 1.091108
C11 H36 1.090652
C11 H35 1.090847
C12 H38 1.091754
C12 H40 1.092141
C12 H39 1.090090
C13 H41 1.085755
C13 C15 1.337695
C14 H43 1.094434
C14 H42 1.090346
C14 H44 1.094423
C15 C16 1.460727
C15 H45 1.086710
C16 C18 1.351410
C16 C17 1.495589
C17 H47 1.082548
C17 H48 1.091504
C17 H46 1.091401
C18 H49 1.084151
C18 C19 1.464939
C20 C22 1.516547
C20 C21 1.513001
C20 H50 1.092094
C21 H51 1.091347
C21 H52 1.089628
C21 H53 1.090287
C22 H56 1.090275
C22 H54 1.089697
C22 H55 1.091268

Solvation input

CPCM Dielectric -0.02798141Eh

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 -970.27396772 Eh
Nuclear Repulsion 1762.52245868 Eh
Electronic Energy -2732.79642640 Eh
One Electron Energy -4817.91308135 Eh
Two Electron Energy 2085.11665495 Eh
Potential Energy -1935.88260854 Eh
Kinetic Energy 965.60864082 Eh
Virial Ratio 2.00483149
Dispersion correction -0.023629674 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.65746 18.74348 -0.91398
y 14.00344 -13.25271 0.75073
z 3.35619 -3.50302 -0.14683
μ [Debye] 3.02946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27396772 Eh
Final Single Point Energy -970.29759739
CPCM Dielectric -0.02798141 Eh
Nuclear Repulsion 1762.52245868 Eh
Dispersion correction -0.023629674 Eh

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