GENERAL INFO

Title: Methoprene_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349415
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 1.409963
O1 C7 1.434875
O2 C19 1.333532
O2 C20 1.444734
O3 C19 1.215276
C4 C5 1.525217
C4 H24 1.093746
C4 H23 1.091403
C4 C6 1.529726
C5 C7 1.535669
C5 H25 1.095320
C5 H26 1.095969
C6 H27 1.094142
C6 H28 1.096264
C6 C8 1.535018
C7 C10 1.523903
C7 C11 1.526259
C8 C9 1.543218
C8 H29 1.096345
C8 C12 1.523900
C9 C13 1.488549
C9 H30 1.094278
C9 H31 1.094210
C10 H32 1.091938
C10 H34 1.091727
C10 H33 1.089380
C11 H37 1.089865
C11 H35 1.091968
C11 H36 1.091141
C12 H40 1.091541
C12 H38 1.091048
C12 H39 1.092680
C13 H41 1.086128
C13 C15 1.337803
C14 H42 1.090623
C14 H44 1.094080
C14 H43 1.094643
C15 H45 1.086554
C15 C16 1.459256
C16 C18 1.351965
C16 C17 1.495524
C17 H48 1.082438
C17 H47 1.092531
C17 H46 1.089975
C18 C19 1.462799
C18 H49 1.084149
C20 H50 1.092224
C20 C21 1.513039
C20 C22 1.515720
C21 H53 1.089780
C21 H52 1.091166
C21 H51 1.090943
C22 H56 1.090316
C22 H55 1.091161
C22 H54 1.089835

Solvation input

CPCM Dielectric -0.02848948Eh

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 -970.27223209 Eh
Nuclear Repulsion 1969.49926725 Eh
Electronic Energy -2939.77149934 Eh
One Electron Energy -5231.26840891 Eh
Two Electron Energy 2291.49690957 Eh
Potential Energy -1935.88081744 Eh
Kinetic Energy 965.60858535 Eh
Virial Ratio 2.00482975
Dispersion correction -0.031342072 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.34977 11.48214 -0.86764
y 2.80628 -3.81964 -1.01336
z 2.95158 -2.63280 0.31878
μ [Debye] 3.48636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27223209 Eh
Final Single Point Energy -970.30357416
CPCM Dielectric -0.02848948 Eh
Nuclear Repulsion 1969.49926725 Eh
Dispersion correction -0.031342072 Eh

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