GENERAL INFO

Title: Methoprene_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349493
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 1.408769
O1 C7 1.430830
O2 C19 1.334268
O2 C20 1.444782
O3 C19 1.215125
C4 H23 1.088089
C4 H24 1.093968
C4 C5 1.526554
C4 C6 1.525172
C5 C7 1.533032
C5 H26 1.093508
C5 H25 1.095929
C6 H28 1.096050
C6 H27 1.095056
C6 C8 1.532726
C7 C10 1.527485
C7 C11 1.526750
C8 H29 1.096620
C8 C9 1.540066
C8 C12 1.524995
C9 H30 1.096061
C9 C13 1.488837
C9 H31 1.093850
C10 H34 1.091169
C10 H33 1.090351
C10 H32 1.091258
C11 H37 1.091203
C11 H35 1.091649
C11 H36 1.090649
C12 H38 1.090940
C12 H39 1.092640
C12 H40 1.091343
C13 H41 1.086111
C13 C15 1.337670
C14 H44 1.095371
C14 H43 1.094872
C14 H42 1.089958
C15 H45 1.086022
C15 C16 1.459191
C16 C17 1.496151
C16 C18 1.351891
C17 H46 1.092714
C17 H48 1.089763
C17 H47 1.081691
C18 C19 1.464088
C18 H49 1.083977
C20 C22 1.512781
C20 C21 1.517219
C20 H50 1.091983
C21 H53 1.090018
C21 H51 1.089538
C21 H52 1.090824
C22 H56 1.089696
C22 H55 1.091201
C22 H54 1.090200

Solvation input

CPCM Dielectric -0.02819725Eh

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 -970.27298789 Eh
Nuclear Repulsion 1948.18223300 Eh
Electronic Energy -2918.45522088 Eh
One Electron Energy -5189.62409918 Eh
Two Electron Energy 2271.16887830 Eh
Potential Energy -1935.89875593 Eh
Kinetic Energy 965.62576805 Eh
Virial Ratio 2.00481265
Dispersion correction -0.029594749 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.77795 13.79878 -0.97916
y 9.82122 -9.37347 0.44775
z 2.82506 -2.58414 0.24092
μ [Debye] 2.80439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27298789 Eh
Final Single Point Energy -970.30258263
CPCM Dielectric -0.02819725 Eh
Nuclear Repulsion 1948.182233 Eh
Dispersion correction -0.029594749 Eh

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