GENERAL INFO

Title: Methoprene_CONF380_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349457
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 1.429162
O1 C14 1.408529
O2 C20 1.443481
O2 C19 1.333645
O3 C19 1.214988
C4 H24 1.092784
C4 C6 1.527702
C4 H23 1.094318
C4 C5 1.525814
C5 C7 1.534022
C5 H25 1.095081
C5 H26 1.094626
C6 H27 1.095122
C6 C8 1.531581
C6 H28 1.094824
C7 C11 1.523960
C7 C10 1.527613
C8 C12 1.523849
C8 C9 1.537722
C8 H29 1.097157
C9 H31 1.094561
C9 H30 1.095514
C9 C13 1.489487
C10 H33 1.091771
C10 H34 1.091541
C10 H32 1.090778
C11 H36 1.090353
C11 H35 1.091268
C11 H37 1.092065
C12 H38 1.091478
C12 H39 1.092705
C12 H40 1.091488
C13 C15 1.337060
C13 H41 1.086712
C14 H43 1.095049
C14 H44 1.090847
C14 H42 1.095843
C15 H45 1.086639
C15 C16 1.460026
C16 C18 1.350767
C16 C17 1.495302
C17 H47 1.082655
C17 H46 1.091913
C17 H48 1.091357
C18 H49 1.084245
C18 C19 1.464419
C20 H50 1.092351
C20 C21 1.513123
C20 C22 1.516286
C21 H53 1.089612
C21 H51 1.090537
C21 H52 1.091308
C22 H55 1.091348
C22 H56 1.090406
C22 H54 1.089760

Solvation input

CPCM Dielectric -0.02875302Eh

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 -970.27402322 Eh
Nuclear Repulsion 1811.17129706 Eh
Electronic Energy -2781.44532028 Eh
One Electron Energy -4914.64451897 Eh
Two Electron Energy 2133.19919869 Eh
Potential Energy -1935.88405952 Eh
Kinetic Energy 965.61003630 Eh
Virial Ratio 2.00483009
Dispersion correction -0.025101251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.88688 16.63549 -0.25139
y 5.71802 -6.37053 -0.65251
z 2.23282 -1.95261 0.28022
μ [Debye] 1.91478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27402322 Eh
Final Single Point Energy -970.29912447
CPCM Dielectric -0.02875302 Eh
Nuclear Repulsion 1811.17129706 Eh
Dispersion correction -0.025101251 Eh

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