GENERAL INFO

Title: Spiromesifen_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346954
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 C5 1.431277
O1 C12 1.341792
O2 C16 1.364483
O2 C10 1.346084
O3 C12 1.206383
O4 C16 1.197233
C5 C10 1.494099
C5 C7 1.546962
C5 C6 1.541413
C6 H29 1.089825
C6 C8 1.525278
C6 H28 1.092275
C7 H31 1.090061
C7 H30 1.091125
C7 C9 1.527508
C8 H32 1.089936
C8 C9 1.524327
C8 H33 1.092777
C9 H34 1.089816
C9 H35 1.092727
C10 C11 1.334185
C11 C12 1.466870
C11 C13 1.469483
C13 C18 1.397742
C13 C17 1.400665
C14 C21 1.529258
C14 C19 1.527945
C14 C20 1.526773
C14 C15 1.548719
C15 C16 1.495669
C15 H36 1.092983
C15 H37 1.090668
C17 C25 1.499829
C17 C22 1.389245
C18 C23 1.392143
C18 C26 1.499706
C19 H40 1.092005
C19 H39 1.092966
C19 H38 1.091387
C20 H42 1.091640
C20 H41 1.091831
C20 H43 1.089128
C21 H46 1.091733
C21 H45 1.092029
C21 H44 1.091470
C22 C24 1.391893
C22 H47 1.084639
C23 C24 1.389287
C23 H48 1.084371
C24 C27 1.499519
C25 H51 1.088983
C25 H49 1.089617
C25 H50 1.091625
C26 H52 1.089118
C26 H54 1.090360
C26 H53 1.091469
C27 H55 1.090100
C27 H57 1.089312
C27 H56 1.091869

Solvation input

CPCM Dielectric -0.04218284Eh

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 -1195.58854151 Eh
Nuclear Repulsion 2712.24245672 Eh
Electronic Energy -3907.83099823 Eh
One Electron Energy -7018.59541877 Eh
Two Electron Energy 3110.76442054 Eh
Potential Energy -2385.79880311 Eh
Kinetic Energy 1190.21026160 Eh
Virial Ratio 2.00451876
Dispersion correction -0.035182895 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.60048 -10.58653 0.01395
y 23.83707 -19.98371 3.85336
z -5.77391 5.15513 -0.61878
μ [Debye] 9.92001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58854151 Eh
Final Single Point Energy -1195.62372441
CPCM Dielectric -0.04218284 Eh
Nuclear Repulsion 2712.24245672 Eh
Dispersion correction -0.035182895 Eh

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