GENERAL INFO

Title: Spiromesifen_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346952
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
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 C12 1.342289
O1 C5 1.435387
O2 C10 1.346624
O2 C16 1.361799
O3 C12 1.206345
O4 C16 1.198979
C5 C10 1.490611
C5 C7 1.536350
C5 C6 1.548879
C6 H29 1.090196
C6 C8 1.530900
C6 H28 1.090052
C7 C9 1.523754
C7 H30 1.089793
C7 H31 1.092419
C8 C9 1.524661
C8 H32 1.092509
C8 H33 1.089653
C9 H35 1.089759
C9 H34 1.092692
C10 C11 1.331956
C11 C12 1.466282
C11 C13 1.468141
C13 C18 1.399630
C13 C17 1.402171
C14 C15 1.550031
C14 C21 1.528792
C14 C19 1.527348
C14 C20 1.527354
C15 H36 1.090590
C15 C16 1.493592
C15 H37 1.093275
C17 C22 1.388803
C17 C25 1.500730
C18 C23 1.391959
C18 C26 1.500702
C19 H40 1.091774
C19 H39 1.091842
C19 H38 1.090247
C20 H41 1.092940
C20 H43 1.091477
C20 H42 1.091778
C21 H45 1.091941
C21 H46 1.091348
C21 H44 1.091700
C22 H47 1.084545
C22 C24 1.391762
C23 H48 1.084318
C23 C24 1.388861
C24 C27 1.499081
C25 H51 1.089659
C25 H50 1.088821
C25 H49 1.090973
C26 H53 1.089068
C26 H52 1.091514
C26 H54 1.090123
C27 H57 1.091811
C27 H55 1.089334
C27 H56 1.090153

Solvation input

CPCM Dielectric -0.04189166Eh

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 -1195.58941885 Eh
Nuclear Repulsion 2693.15936611 Eh
Electronic Energy -3888.74878496 Eh
One Electron Energy -6980.14912541 Eh
Two Electron Energy 3091.40034044 Eh
Potential Energy -2385.80775060 Eh
Kinetic Energy 1190.21833174 Eh
Virial Ratio 2.00451269
Dispersion correction -0.034633143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.42848 -3.79115 0.63733
y 27.67466 -24.06838 3.60627
z -4.33930 2.92313 -1.41617
μ [Debye] 9.98022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58941885 Eh
Final Single Point Energy -1195.624052
CPCM Dielectric -0.04189166 Eh
Nuclear Repulsion 2693.15936611 Eh
Dispersion correction -0.034633143 Eh

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