GENERAL INFO

Title: Acequinocyl_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345086
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 C17 1.366988
O1 C27 1.356371
O2 C18 1.214675
O3 C22 1.213986
O4 C27 1.201028
C5 H29 1.094934
C5 C6 1.526831
C5 H30 1.094603
C5 C7 1.524766
C6 H31 1.094370
C6 C8 1.524834
C6 H32 1.096031
C7 C9 1.525372
C7 H33 1.089237
C7 H34 1.094865
C8 C10 1.523697
C8 H35 1.095698
C8 H36 1.093340
C9 H37 1.094576
C9 H38 1.094517
C9 C11 1.525036
C10 C12 1.526710
C10 H40 1.094802
C10 H39 1.094776
C11 C13 1.537205
C11 H41 1.092112
C11 H42 1.090348
C12 H43 1.094679
C12 H44 1.094759
C12 C14 1.526671
C13 H46 1.093872
C13 C15 1.497186
C13 H45 1.089704
C14 C16 1.523915
C14 H47 1.094849
C14 H48 1.094328
C15 C18 1.487837
C15 C17 1.340064
C16 H50 1.093646
C16 H49 1.094883
C16 C21 1.521666
C17 C22 1.482954
C18 C19 1.479967
C19 C23 1.388027
C19 C20 1.395220
C20 C22 1.472115
C20 C24 1.388359
C21 H51 1.091777
C21 H53 1.091931
C21 H52 1.090976
C23 H54 1.081654
C23 C25 1.387229
C24 C26 1.386761
C24 H55 1.081716
C25 H56 1.081594
C25 C26 1.388277
C26 H57 1.081491
C27 C28 1.487328
C28 H58 1.088799
C28 H59 1.092421
C28 H60 1.086100

Solvation input

CPCM Dielectric -0.03234082Eh

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 -1234.87978737 Eh
Nuclear Repulsion 2877.56697955 Eh
Electronic Energy -4112.44676692 Eh
One Electron Energy -7401.91831939 Eh
Two Electron Energy 3289.47155247 Eh
Potential Energy -2464.17799489 Eh
Kinetic Energy 1229.29820753 Eh
Virial Ratio 2.00454046
Dispersion correction -0.039052329 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.62054 13.88708 0.26654
y -13.45697 13.66386 0.20689
z 26.54564 -26.65576 -0.11012
μ [Debye] 0.90216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.87978737 Eh
Final Single Point Energy -1234.91883969
CPCM Dielectric -0.03234082 Eh
Nuclear Repulsion 2877.56697955 Eh
Dispersion correction -0.039052329 Eh

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