GENERAL INFO

Title: Methoprene_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349478
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 1.409501
O1 C7 1.433138
O2 C19 1.333537
O2 C20 1.446077
O3 C19 1.215731
C4 H23 1.088974
C4 H24 1.093696
C4 C5 1.526780
C4 C6 1.525972
C5 C7 1.532790
C5 H25 1.095843
C5 H26 1.093527
C6 H28 1.096671
C6 H27 1.095538
C6 C8 1.533230
C7 C10 1.527661
C7 C11 1.526169
C8 H29 1.096976
C8 C9 1.541055
C8 C12 1.525036
C9 H30 1.096254
C9 C13 1.488341
C9 H31 1.094344
C10 H33 1.091275
C10 H34 1.091907
C10 H32 1.090719
C11 H37 1.091361
C11 H35 1.091523
C11 H36 1.090928
C12 H38 1.091112
C12 H39 1.092832
C12 H40 1.091585
C13 H41 1.086306
C13 C15 1.338044
C14 H43 1.095244
C14 H44 1.095413
C14 H42 1.091576
C15 H45 1.086396
C15 C16 1.460827
C16 C18 1.352308
C16 C17 1.495812
C17 H48 1.092572
C17 H47 1.091308
C17 H46 1.081864
C18 H49 1.084188
C18 C19 1.465026
C20 C21 1.516335
C20 H50 1.092255
C20 C22 1.513751
C21 H53 1.090469
C21 H52 1.091157
C21 H51 1.089654
C22 H55 1.091155
C22 H54 1.090329
C22 H56 1.089759

Solvation input

CPCM Dielectric -0.02875072Eh

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 -970.27306843 Eh
Nuclear Repulsion 1933.82657329 Eh
Electronic Energy -2904.09964172 Eh
One Electron Energy -5161.09622257 Eh
Two Electron Energy 2256.99658086 Eh
Potential Energy -1935.86413355 Eh
Kinetic Energy 965.59106513 Eh
Virial Ratio 2.00484885
Dispersion correction -0.029023729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.16718 14.17002 -0.99716
y 8.74476 -8.46117 0.28359
z 2.89554 -2.62650 0.26904
μ [Debye] 2.72238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27306843 Eh
Final Single Point Energy -970.30209215
CPCM Dielectric -0.02875072 Eh
Nuclear Repulsion 1933.82657329 Eh
Dispersion correction -0.029023729 Eh

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