GENERAL INFO

Title: Spiromesifen_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346947
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 1.342059
O1 C5 1.435003
O2 C16 1.365033
O2 C10 1.350744
O3 C12 1.206306
O4 C16 1.198717
C5 C7 1.547020
C5 C10 1.492242
C5 C6 1.542463
C6 H29 1.089821
C6 H28 1.092069
C6 C8 1.524651
C7 C9 1.527733
C7 H31 1.090078
C7 H30 1.091010
C8 H32 1.089863
C8 C9 1.524074
C8 H33 1.092878
C9 H34 1.089838
C9 H35 1.092661
C10 C11 1.331571
C11 C12 1.465074
C11 C13 1.468707
C13 C17 1.399144
C13 C18 1.400653
C14 C21 1.528096
C14 C20 1.527572
C14 C19 1.526367
C14 C15 1.549042
C15 H37 1.090988
C15 C16 1.493894
C15 H36 1.092119
C17 C25 1.501269
C17 C22 1.391718
C18 C26 1.500279
C18 C23 1.389721
C19 H40 1.091668
C19 H39 1.091675
C19 H38 1.090439
C20 H42 1.091483
C20 H41 1.091465
C20 H43 1.091739
C21 H46 1.091517
C21 H45 1.091891
C21 H44 1.091831
C22 C24 1.389419
C22 H47 1.084300
C23 C24 1.391913
C23 H48 1.084740
C24 C27 1.499266
C25 H49 1.089082
C25 H50 1.091219
C25 H51 1.091172
C26 H52 1.088742
C26 H53 1.091375
C26 H54 1.088697
C27 H56 1.090406
C27 H55 1.091657
C27 H57 1.089198

Solvation input

CPCM Dielectric -0.04008978Eh

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 -1195.58940806 Eh
Nuclear Repulsion 2720.86599024 Eh
Electronic Energy -3916.45539830 Eh
One Electron Energy -7035.91312780 Eh
Two Electron Energy 3119.45772950 Eh
Potential Energy -2385.79763141 Eh
Kinetic Energy 1190.20822335 Eh
Virial Ratio 2.00452121
Dispersion correction -0.035739875 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.90981 -13.66340 0.24641
y 21.76564 -18.25895 3.50669
z 6.78077 -5.27967 1.50110
μ [Debye] 9.71582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58940806 Eh
Final Single Point Energy -1195.62514793
CPCM Dielectric -0.04008978 Eh
Nuclear Repulsion 2720.86599024 Eh
Dispersion correction -0.035739875 Eh

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