GENERAL INFO

Title: Acequinocyl_CONF130_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345145
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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 C27 1.357350
O1 C17 1.365498
O2 C18 1.214762
O3 C22 1.213380
O4 C27 1.200677
C5 H30 1.093876
C5 C7 1.528709
C5 H29 1.094793
C5 C6 1.526259
C6 H32 1.094220
C6 C8 1.524435
C6 H31 1.094750
C7 H34 1.094128
C7 H33 1.094340
C7 C9 1.528202
C8 H36 1.094461
C8 C10 1.525326
C8 H35 1.095873
C9 C11 1.523984
C9 H38 1.093196
C9 H37 1.092688
C10 C12 1.522816
C10 H39 1.096750
C10 H40 1.094935
C11 C13 1.535147
C11 H42 1.092547
C11 H41 1.092255
C12 H43 1.095700
C12 C14 1.521551
C12 H44 1.095617
C13 H46 1.089982
C13 H45 1.091371
C13 C15 1.496651
C14 H48 1.095828
C14 C16 1.523673
C14 H47 1.095493
C15 C17 1.339835
C15 C18 1.488329
C16 H49 1.094460
C16 H50 1.094355
C16 C21 1.520765
C17 C22 1.484068
C18 C19 1.481706
C19 C20 1.395913
C19 C23 1.389238
C20 C24 1.389060
C20 C22 1.471903
C21 H52 1.091008
C21 H53 1.091685
C21 H51 1.091757
C23 C25 1.386737
C23 H54 1.081469
C24 H55 1.081542
C24 C26 1.385619
C25 C26 1.388276
C25 H56 1.081525
C26 H57 1.081222
C27 C28 1.488063
C28 H59 1.086157
C28 H58 1.088297
C28 H60 1.092223

Solvation input

CPCM Dielectric -0.03230534Eh

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 -1234.88257834 Eh
Nuclear Repulsion 2793.16231303 Eh
Electronic Energy -4028.04489136 Eh
One Electron Energy -7232.95020452 Eh
Two Electron Energy 3204.90531316 Eh
Potential Energy -2464.18594654 Eh
Kinetic Energy 1229.30336820 Eh
Virial Ratio 2.00453851
Dispersion correction -0.035116582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.51794 18.77901 0.26107
y -25.00696 25.38028 0.37332
z 14.10903 -14.59207 -0.48304
μ [Debye] 1.68767

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88257834 Eh
Final Single Point Energy -1234.91769492
CPCM Dielectric -0.03230534 Eh
Nuclear Repulsion 2793.16231303 Eh
Dispersion correction -0.035116582 Eh

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