GENERAL INFO

Title: Methoprene_CONF638_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349403
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 1.409548
O1 C7 1.433289
O2 C20 1.444147
O2 C19 1.333559
O3 C19 1.215119
C4 H24 1.094571
C4 C6 1.524031
C4 H23 1.092579
C4 C5 1.525331
C5 C7 1.535612
C5 H25 1.096031
C5 H26 1.094797
C6 H28 1.096614
C6 H27 1.095193
C6 C8 1.528599
C7 C10 1.527524
C7 C11 1.523951
C8 H29 1.095842
C8 C9 1.539531
C8 C12 1.525202
C9 H31 1.095784
C9 H30 1.092080
C9 C13 1.491051
C10 H33 1.092245
C10 H34 1.091527
C10 H32 1.090398
C11 H37 1.089239
C11 H36 1.092527
C11 H35 1.092148
C12 H40 1.091375
C12 H38 1.092110
C12 H39 1.091629
C13 C15 1.337764
C13 H41 1.085907
C14 H42 1.090701
C14 H43 1.094064
C14 H44 1.094282
C15 C16 1.460794
C15 H45 1.086880
C16 C18 1.351345
C16 C17 1.495615
C17 H47 1.082761
C17 H48 1.091534
C17 H46 1.091678
C18 H49 1.084362
C18 C19 1.464742
C20 C22 1.516498
C20 C21 1.513295
C20 H50 1.092269
C21 H52 1.090441
C21 H51 1.089817
C21 H53 1.091638
C22 H55 1.090393
C22 H54 1.091406
C22 H56 1.089910

Solvation input

CPCM Dielectric -0.02944108Eh

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 -970.27368253 Eh
Nuclear Repulsion 1831.14546829 Eh
Electronic Energy -2801.41915082 Eh
One Electron Energy -4954.81548217 Eh
Two Electron Energy 2153.39633135 Eh
Potential Energy -1935.87114789 Eh
Kinetic Energy 965.59746536 Eh
Virial Ratio 2.00484282
Dispersion correction -0.024932777 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.30811 16.60742 -1.70069
y 8.13346 -8.12897 0.00448
z 0.98814 -1.71872 -0.73058
μ [Debye] 4.70481

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27368253 Eh
Final Single Point Energy -970.29861531
CPCM Dielectric -0.02944108 Eh
Nuclear Repulsion 1831.14546829 Eh
Dispersion correction -0.024932777 Eh

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