GENERAL INFO

Title: Methoprene_CONF490_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349432
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 1.429946
O1 C14 1.408485
O2 C20 1.444182
O2 C19 1.334019
O3 C19 1.215076
C4 C5 1.524134
C4 H23 1.094563
C4 C6 1.525125
C4 H24 1.092882
C5 H25 1.095355
C5 H26 1.094461
C5 C7 1.535928
C6 H28 1.095808
C6 C8 1.528183
C6 H27 1.096112
C7 C10 1.528067
C7 C11 1.524092
C8 H29 1.095969
C8 C12 1.525227
C8 C9 1.538726
C9 C13 1.490757
C9 H30 1.093178
C9 H31 1.095897
C10 H32 1.090680
C10 H33 1.091802
C10 H34 1.091285
C11 H35 1.090126
C11 H36 1.091732
C11 H37 1.090805
C12 H40 1.091810
C12 H39 1.092113
C12 H38 1.090194
C13 C15 1.337762
C13 H41 1.085553
C14 H42 1.094626
C14 H43 1.090213
C14 H44 1.094436
C15 H45 1.086654
C15 C16 1.461019
C16 C17 1.495137
C16 C18 1.351552
C17 H47 1.082071
C17 H48 1.091212
C17 H46 1.091387
C18 C19 1.465013
C18 H49 1.083896
C20 H50 1.092279
C20 C22 1.513525
C20 C21 1.516109
C21 H52 1.089506
C21 H53 1.091149
C21 H51 1.090185
C22 H56 1.089756
C22 H54 1.090280
C22 H55 1.091175

Solvation input

CPCM Dielectric -0.02874208Eh

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 -970.27482603 Eh
Nuclear Repulsion 1762.74209985 Eh
Electronic Energy -2733.01692588 Eh
One Electron Energy -4817.98485235 Eh
Two Electron Energy 2084.96792647 Eh
Potential Energy -1935.88094935 Eh
Kinetic Energy 965.60612332 Eh
Virial Ratio 2.00483500
Dispersion correction -0.023900818 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.34644 17.29025 -0.05619
y 10.23100 -9.89428 0.33671
z -1.00602 0.04605 -0.95997
μ [Debye] 2.58974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27482603 Eh
Final Single Point Energy -970.29872684
CPCM Dielectric -0.02874208 Eh
Nuclear Repulsion 1762.74209985 Eh
Dispersion correction -0.023900818 Eh

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