GENERAL INFO

Title: Spiromesifen_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346945
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 1.436628
O1 C12 1.341826
O2 C10 1.347827
O2 C16 1.361710
O3 C12 1.206246
O4 C16 1.199269
C5 C6 1.545743
C5 C10 1.490237
C5 C7 1.533505
C6 H28 1.089444
C6 H29 1.089660
C6 C8 1.535217
C7 H30 1.090087
C7 H31 1.093269
C7 C9 1.522615
C8 H32 1.091775
C8 H33 1.089166
C8 C9 1.525964
C9 H35 1.089824
C9 H34 1.092634
C10 C11 1.331367
C11 C12 1.466703
C11 C13 1.467866
C13 C17 1.399594
C13 C18 1.402724
C14 C20 1.528331
C14 C15 1.549537
C14 C21 1.527093
C14 C19 1.527087
C15 H37 1.090670
C15 C16 1.493246
C15 H36 1.092947
C17 C22 1.392240
C17 C25 1.500762
C18 C23 1.388498
C18 C26 1.501038
C19 H38 1.091635
C19 H39 1.091663
C19 H40 1.090671
C20 H43 1.091711
C20 H42 1.091343
C20 H41 1.091533
C21 H44 1.092571
C21 H45 1.091445
C21 H46 1.091590
C22 C24 1.388550
C22 H47 1.084330
C23 H48 1.084636
C23 C24 1.392078
C24 C27 1.499099
C25 H49 1.090057
C25 H50 1.089138
C25 H51 1.091614
C26 H52 1.088907
C26 H53 1.091231
C26 H54 1.089871
C27 H55 1.089248
C27 H56 1.091612
C27 H57 1.090368

Solvation input

CPCM Dielectric -0.04193641Eh

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 -1195.58989157 Eh
Nuclear Repulsion 2689.63021061 Eh
Electronic Energy -3885.22010218 Eh
One Electron Energy -6973.11747475 Eh
Two Electron Energy 3087.89737257 Eh
Potential Energy -2385.81255716 Eh
Kinetic Energy 1190.22266559 Eh
Virial Ratio 2.00450943
Dispersion correction -0.034387998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.39065 -3.68288 0.70777
y 27.53046 -23.95634 3.57412
z 3.85317 -2.48863 1.36454
μ [Debye] 9.88927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58989157 Eh
Final Single Point Energy -1195.62427957
CPCM Dielectric -0.04193641 Eh
Nuclear Repulsion 2689.63021061 Eh
Dispersion correction -0.034387998 Eh

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