GENERAL INFO

Title: Methoprene_CONF625_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349405
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 1.409472
O1 C7 1.433357
O2 C20 1.444076
O2 C19 1.333597
O3 C19 1.215324
C4 H24 1.094569
C4 C6 1.524032
C4 H23 1.092542
C4 C5 1.525296
C5 C7 1.535574
C5 H25 1.096060
C5 H26 1.094817
C6 H28 1.096657
C6 H27 1.095209
C6 C8 1.528681
C7 C10 1.527495
C7 C11 1.523846
C8 H29 1.095829
C8 C9 1.539660
C8 C12 1.525164
C9 H31 1.095783
C9 H30 1.092117
C9 C13 1.491118
C10 H33 1.092254
C10 H34 1.091553
C10 H32 1.090418
C11 H37 1.089261
C11 H36 1.092521
C11 H35 1.092169
C12 H38 1.092141
C12 H40 1.091400
C12 H39 1.091630
C13 C15 1.337779
C13 H41 1.085957
C14 H42 1.090722
C14 H43 1.094107
C14 H44 1.094286
C15 C16 1.460708
C15 H45 1.086883
C16 C18 1.351337
C16 C17 1.495569
C17 H48 1.082831
C17 H46 1.091623
C17 H47 1.091661
C18 H49 1.084376
C18 C19 1.464708
C20 C22 1.516546
C20 C21 1.513347
C20 H50 1.092266
C21 H52 1.090449
C21 H51 1.089840
C21 H53 1.091671
C22 H55 1.090401
C22 H54 1.091422
C22 H56 1.089954

Solvation input

CPCM Dielectric -0.02946506Eh

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 -970.27361087 Eh
Nuclear Repulsion 1835.19500116 Eh
Electronic Energy -2805.46861203 Eh
One Electron Energy -4962.92320241 Eh
Two Electron Energy 2157.45459038 Eh
Potential Energy -1935.86931507 Eh
Kinetic Energy 965.59570420 Eh
Virial Ratio 2.00484458
Dispersion correction -0.025033479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15752 16.45298 -1.70453
y 8.07579 -8.07558 0.00021
z 0.89019 -1.64645 -0.75626
μ [Debye] 4.73987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27361087 Eh
Final Single Point Energy -970.29864435
CPCM Dielectric -0.02946506 Eh
Nuclear Repulsion 1835.19500116 Eh
Dispersion correction -0.025033479 Eh

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