GENERAL INFO

Title: Acequinocyl_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345042
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 1.355875
O1 C17 1.366107
O2 C18 1.214712
O3 C22 1.213741
O4 C27 1.200591
C5 C6 1.525687
C5 H30 1.094594
C5 H29 1.093183
C5 C7 1.522703
C6 C8 1.525227
C6 H32 1.094468
C6 H31 1.095410
C7 C9 1.527931
C7 H34 1.091096
C7 H33 1.094764
C8 C10 1.522835
C8 H36 1.095867
C8 H35 1.094658
C9 C11 1.529097
C9 H37 1.094270
C9 H38 1.094342
C10 H40 1.095557
C10 H39 1.095457
C10 C12 1.521937
C11 C13 1.536887
C11 H42 1.092129
C11 H41 1.092512
C12 C14 1.521930
C12 H43 1.095807
C12 H44 1.095255
C13 C15 1.496740
C13 H46 1.089739
C13 H45 1.090565
C14 H47 1.095523
C14 H48 1.095477
C14 C16 1.523108
C15 C18 1.489031
C15 C17 1.339520
C16 H50 1.094733
C16 H49 1.094413
C16 C21 1.520995
C17 C22 1.480598
C18 C19 1.481335
C19 C23 1.388672
C19 C20 1.396655
C20 C24 1.388380
C20 C22 1.472708
C21 H51 1.091744
C21 H53 1.090839
C21 H52 1.091648
C23 C25 1.387193
C23 H54 1.081565
C24 H55 1.081584
C24 C26 1.386341
C25 H56 1.081575
C25 C26 1.388093
C26 H57 1.081715
C27 C28 1.487976
C28 H59 1.086150
C28 H60 1.088650
C28 H58 1.092191

Solvation input

CPCM Dielectric -0.03242351Eh

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 -1234.88154945 Eh
Nuclear Repulsion 2791.33477411 Eh
Electronic Energy -4026.21632355 Eh
One Electron Energy -7229.30537029 Eh
Two Electron Energy 3203.08904674 Eh
Potential Energy -2464.18921382 Eh
Kinetic Energy 1229.30766437 Eh
Virial Ratio 2.00453417
Dispersion correction -0.035878479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.92177 22.15981 0.23804
y -5.13205 5.40175 0.26971
z 27.97084 -28.33566 -0.36482
μ [Debye] 1.30228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88154945 Eh
Final Single Point Energy -1234.91742793
CPCM Dielectric -0.03242351 Eh
Nuclear Repulsion 2791.33477411 Eh
Dispersion correction -0.035878479 Eh

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