GENERAL INFO

Title: Acequinocyl_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345144
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 1.356202
O1 C17 1.366266
O2 C18 1.214811
O3 C22 1.213883
O4 C27 1.200535
C5 H30 1.094705
C5 C6 1.526427
C5 H29 1.093272
C5 C7 1.523256
C6 H31 1.095567
C6 H32 1.094534
C6 C8 1.524971
C7 C9 1.527079
C7 H34 1.090886
C7 H33 1.094832
C8 H36 1.096082
C8 C10 1.522962
C8 H35 1.094639
C9 C11 1.528641
C9 H37 1.094321
C9 H38 1.094398
C10 H40 1.095664
C10 H39 1.095349
C10 C12 1.522505
C11 C13 1.536825
C11 H42 1.092205
C11 H41 1.092480
C12 C14 1.522960
C12 H43 1.094505
C12 H44 1.096041
C13 H46 1.089827
C13 H45 1.090999
C13 C15 1.497316
C14 H47 1.095596
C14 H48 1.094621
C14 C16 1.526634
C15 C18 1.489028
C15 C17 1.339611
C16 H50 1.093318
C16 H49 1.094923
C16 C21 1.522149
C17 C22 1.479991
C18 C19 1.481803
C19 C23 1.388942
C19 C20 1.396765
C20 C24 1.388400
C20 C22 1.472506
C21 H51 1.090923
C21 H52 1.092258
C21 H53 1.090942
C23 C25 1.387209
C23 H54 1.081455
C24 C26 1.386170
C24 H55 1.081701
C25 H56 1.081559
C25 C26 1.387993
C26 H57 1.081859
C27 C28 1.487972
C28 H59 1.085904
C28 H60 1.089060
C28 H58 1.091777

Solvation input

CPCM Dielectric -0.03287676Eh

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 -1234.88091463 Eh
Nuclear Repulsion 2816.85498278 Eh
Electronic Energy -4051.73589741 Eh
One Electron Energy -7280.27385812 Eh
Two Electron Energy 3228.53796071 Eh
Potential Energy -2464.18135069 Eh
Kinetic Energy 1229.30043605 Eh
Virial Ratio 2.00453956
Dispersion correction -0.037123340 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.68928 17.92145 0.23217
y -4.19905 4.48863 0.28957
z 26.59847 -26.98284 -0.38437
μ [Debye] 1.35813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88091463 Eh
Final Single Point Energy -1234.91803797
CPCM Dielectric -0.03287676 Eh
Nuclear Repulsion 2816.85498278 Eh
Dispersion correction -0.037123340 Eh

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