GENERAL INFO

Title: Methoprene_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349427
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 1.408557
O1 C7 1.431258
O2 C19 1.333652
O2 C20 1.445436
O3 C19 1.215107
C4 H23 1.092262
C4 H24 1.094220
C4 C5 1.523843
C4 C6 1.523731
C5 C7 1.535290
C5 H25 1.095301
C5 H26 1.094045
C6 H28 1.096689
C6 H27 1.095501
C6 C8 1.529009
C7 C10 1.528189
C7 C11 1.523965
C8 H29 1.095845
C8 C9 1.540965
C8 C12 1.525027
C9 H31 1.095550
C9 H30 1.091983
C9 C13 1.490864
C10 H32 1.090934
C10 H34 1.091707
C10 H33 1.090212
C11 H35 1.091704
C11 H36 1.090491
C11 H37 1.090141
C12 H38 1.091957
C12 H40 1.091515
C12 H39 1.091497
C13 H41 1.085720
C13 C15 1.338065
C14 H44 1.094304
C14 H42 1.094397
C14 H43 1.090007
C15 H45 1.086821
C15 C16 1.460676
C16 C18 1.351538
C16 C17 1.493940
C17 H46 1.081908
C17 H47 1.091311
C17 H48 1.091227
C18 C19 1.463752
C18 H49 1.083578
C20 C21 1.513722
C20 C22 1.516039
C20 H50 1.092211
C21 H52 1.090167
C21 H53 1.090990
C21 H51 1.089823
C22 H56 1.090952
C22 H54 1.090192
C22 H55 1.089473

Solvation input

CPCM Dielectric -0.02796013Eh

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 -970.27514647 Eh
Nuclear Repulsion 1899.65436222 Eh
Electronic Energy -2869.92950869 Eh
One Electron Energy -5091.90712618 Eh
Two Electron Energy 2221.97761749 Eh
Potential Energy -1935.89179579 Eh
Kinetic Energy 965.61664932 Eh
Virial Ratio 2.00482438
Dispersion correction -0.027492659 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.86518 14.67824 -1.18694
y 8.38154 -8.15783 0.22370
z 4.06900 -3.95637 0.11263
μ [Debye] 3.08341

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27514647 Eh
Final Single Point Energy -970.30263913
CPCM Dielectric -0.02796013 Eh
Nuclear Repulsion 1899.65436222 Eh
Dispersion correction -0.027492659 Eh

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