GENERAL INFO

Title: Methoprene_CONF270_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349492
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 1.408590
O1 C7 1.429605
O2 C19 1.333746
O2 C20 1.444843
O3 C19 1.215089
C4 H24 1.091512
C4 C6 1.527294
C4 H23 1.093571
C4 C5 1.524757
C5 H26 1.094006
C5 H25 1.095891
C5 C7 1.536937
C6 H28 1.095739
C6 H27 1.095765
C6 C8 1.531836
C7 C10 1.527677
C7 C11 1.523670
C8 H29 1.096038
C8 C9 1.536104
C8 C12 1.525857
C9 H30 1.097071
C9 H31 1.094527
C9 C13 1.489820
C10 H32 1.090630
C10 H34 1.091282
C10 H33 1.091925
C11 H37 1.091080
C11 H35 1.089903
C11 H36 1.091701
C12 H38 1.091037
C12 H40 1.091321
C12 H39 1.092928
C13 H41 1.086726
C13 C15 1.337696
C14 H42 1.090314
C14 H44 1.094474
C14 H43 1.094429
C15 C16 1.459517
C15 H45 1.086545
C16 C18 1.351871
C16 C17 1.494857
C17 H47 1.082122
C17 H46 1.091185
C17 H48 1.091154
C18 C19 1.463728
C18 H49 1.083888
C20 H50 1.092269
C20 C21 1.516135
C20 C22 1.513265
C21 H51 1.090269
C21 H52 1.089480
C21 H53 1.091068
C22 H54 1.090338
C22 H56 1.089738
C22 H55 1.091094

Solvation input

CPCM Dielectric -0.02961994Eh

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 -970.27231604 Eh
Nuclear Repulsion 1861.48714125 Eh
Electronic Energy -2831.75945729 Eh
One Electron Energy -5015.54102011 Eh
Two Electron Energy 2183.78156282 Eh
Potential Energy -1935.88586048 Eh
Kinetic Energy 965.61354444 Eh
Virial Ratio 2.00482468
Dispersion correction -0.026754631 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.34542 16.88801 -1.45742
y 5.03946 -5.81260 -0.77315
z 2.87367 -2.67473 0.19894
μ [Debye] 4.22382

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27231604 Eh
Final Single Point Energy -970.29907067
CPCM Dielectric -0.02961994 Eh
Nuclear Repulsion 1861.48714125 Eh
Dispersion correction -0.026754631 Eh

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