GENERAL INFO

Title: Methoprene_CONF291_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349484
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 1.408549
O1 C7 1.429776
O2 C20 1.444629
O2 C19 1.333757
O3 C19 1.214954
C4 C6 1.524160
C4 H23 1.094403
C4 H24 1.092856
C4 C5 1.523947
C5 H26 1.094261
C5 H25 1.095419
C5 C7 1.536006
C6 H27 1.096305
C6 C8 1.529099
C6 H28 1.095494
C7 C10 1.527745
C7 C11 1.523929
C8 C12 1.524096
C8 H29 1.097319
C8 C9 1.534523
C9 C13 1.489529
C9 H31 1.096338
C9 H30 1.094421
C10 H33 1.091868
C10 H34 1.091315
C10 H32 1.090679
C11 H37 1.090119
C11 H35 1.091747
C11 H36 1.090843
C12 H39 1.091378
C12 H38 1.093091
C12 H40 1.090337
C13 C15 1.337169
C13 H41 1.086663
C14 H43 1.090389
C14 H44 1.094540
C14 H42 1.094571
C15 H45 1.086533
C15 C16 1.460864
C16 C17 1.495571
C16 C18 1.351470
C17 H46 1.082010
C17 H48 1.091581
C17 H47 1.091047
C18 H49 1.083947
C18 C19 1.464520
C20 C21 1.513133
C20 C22 1.516064
C20 H50 1.092022
C21 H53 1.090332
C21 H52 1.089728
C21 H51 1.091134
C22 H55 1.090310
C22 H56 1.089763
C22 H54 1.091059

Solvation input

CPCM Dielectric -0.02889197Eh

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 -970.27588766 Eh
Nuclear Repulsion 1716.00281930 Eh
Electronic Energy -2686.27870697 Eh
One Electron Energy -4724.48476521 Eh
Two Electron Energy 2038.20605824 Eh
Potential Energy -1935.89013258 Eh
Kinetic Energy 965.61424492 Eh
Virial Ratio 2.00482764
Dispersion correction -0.023378558 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.96438 25.36013 -0.60425
y 6.85142 -6.07286 0.77856
z 5.22032 -3.79888 1.42144
μ [Debye] 4.39646

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27588766 Eh
Final Single Point Energy -970.29926622
CPCM Dielectric -0.02889197 Eh
Nuclear Repulsion 1716.0028193 Eh
Dispersion correction -0.023378558 Eh

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