GENERAL INFO

Title: Methoprene_CONF649_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349400
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 1.408334
O1 C7 1.429100
O2 C20 1.443176
O2 C19 1.333971
O3 C19 1.214763
C4 H23 1.094559
C4 H24 1.092441
C4 C6 1.525231
C4 C5 1.525195
C5 H25 1.094135
C5 H26 1.096319
C5 C7 1.533142
C6 H27 1.096815
C6 H28 1.095688
C6 C8 1.529556
C7 C10 1.527333
C7 C11 1.528029
C8 C12 1.524403
C8 C9 1.539575
C8 H29 1.096792
C9 H31 1.093126
C9 C13 1.492207
C9 H30 1.095802
C10 H32 1.091214
C10 H34 1.090799
C10 H33 1.091077
C11 H36 1.091849
C11 H37 1.090679
C11 H35 1.091076
C12 H40 1.090979
C12 H38 1.090236
C12 H39 1.093276
C13 H41 1.085340
C13 C15 1.337501
C14 H43 1.094426
C14 H44 1.090655
C14 H42 1.094357
C15 H45 1.086797
C15 C16 1.460683
C16 C18 1.351211
C16 C17 1.495809
C17 H47 1.082909
C17 H48 1.091555
C17 H46 1.091610
C18 H49 1.084108
C18 C19 1.464851
C20 H50 1.092194
C20 C21 1.516300
C20 C22 1.513244
C21 H53 1.091429
C21 H51 1.090346
C21 H52 1.089852
C22 H54 1.091461
C22 H55 1.089560
C22 H56 1.090456

Solvation input

CPCM Dielectric -0.02809609Eh

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 -970.27417872 Eh
Nuclear Repulsion 1717.10552405 Eh
Electronic Energy -2687.37970277 Eh
One Electron Energy -4726.98567202 Eh
Two Electron Energy 2039.60596925 Eh
Potential Energy -1935.87315589 Eh
Kinetic Energy 965.59897717 Eh
Virial Ratio 2.00484176
Dispersion correction -0.022988444 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.75646 21.92444 -0.83202
y 16.70314 -15.49976 1.20338
z 2.58195 -1.47024 1.11170
μ [Debye] 4.67046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27417872 Eh
Final Single Point Energy -970.29716717
CPCM Dielectric -0.02809609 Eh
Nuclear Repulsion 1717.10552405 Eh
Dispersion correction -0.022988444 Eh

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