GENERAL INFO

Title: Methoprene_CONF207_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349517
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 1.408533
O1 C7 1.429387
O2 C20 1.444661
O2 C19 1.333828
O3 C19 1.214982
C4 C6 1.524299
C4 C5 1.524576
C4 H23 1.094205
C4 H24 1.092100
C5 H25 1.094005
C5 H26 1.095952
C5 C7 1.532671
C6 H27 1.096757
C6 C8 1.528647
C6 H28 1.095269
C7 C10 1.527609
C7 C11 1.528276
C8 H29 1.097334
C8 C12 1.524033
C8 C9 1.535766
C9 H30 1.096225
C9 H31 1.094330
C9 C13 1.489726
C10 H33 1.090969
C10 H32 1.091255
C10 H34 1.090910
C11 H37 1.091232
C11 H35 1.091867
C11 H36 1.090753
C12 H39 1.092808
C12 H38 1.090121
C12 H40 1.091442
C13 H41 1.086623
C13 C15 1.337525
C14 H43 1.094437
C14 H44 1.090304
C14 H42 1.094144
C15 H45 1.086447
C15 C16 1.461065
C16 C18 1.351648
C16 C17 1.495161
C17 H48 1.081998
C17 H47 1.091097
C17 H46 1.091352
C18 C19 1.465018
C18 H49 1.083881
C20 C21 1.513449
C20 H50 1.092244
C20 C22 1.516294
C21 H51 1.091188
C21 H52 1.089739
C21 H53 1.090245
C22 H56 1.091138
C22 H54 1.090209
C22 H55 1.089554

Solvation input

CPCM Dielectric -0.02810540Eh

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 -970.27526527 Eh
Nuclear Repulsion 1751.81015284 Eh
Electronic Energy -2722.08541811 Eh
One Electron Energy -4796.45868578 Eh
Two Electron Energy 2074.37326767 Eh
Potential Energy -1935.88498179 Eh
Kinetic Energy 965.60971652 Eh
Virial Ratio 2.00483171
Dispersion correction -0.023230223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.67494 19.90912 -0.76583
y 9.89318 -9.62104 0.27214
z 1.25577 -1.08448 0.17129
μ [Debye] 2.11121

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27526527 Eh
Final Single Point Energy -970.29849549
CPCM Dielectric -0.0281054 Eh
Nuclear Repulsion 1751.81015284 Eh
Dispersion correction -0.023230223 Eh

Report data Creative Commons License
This HTML file Creative Commons License