GENERAL INFO

Title: Spiromesifen_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346948
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 1.341752
O1 C5 1.435907
O2 C10 1.346612
O2 C16 1.362842
O3 C12 1.206358
O4 C16 1.198785
C5 C10 1.490194
C5 C7 1.530571
C5 C6 1.544770
C6 H29 1.089796
C6 H28 1.090365
C6 C8 1.537779
C7 C9 1.523217
C7 H30 1.090364
C7 H31 1.093143
C8 C9 1.527354
C8 H33 1.089465
C8 H32 1.091823
C9 H35 1.089793
C9 H34 1.092694
C10 C11 1.332564
C11 C12 1.466931
C11 C13 1.468521
C13 C18 1.399416
C13 C17 1.402171
C14 C19 1.527202
C14 C15 1.549825
C14 C20 1.528721
C14 C21 1.527814
C15 C16 1.494173
C15 H36 1.091035
C15 H37 1.092100
C17 C22 1.388973
C17 C25 1.500513
C18 C23 1.392120
C18 C26 1.500747
C19 H39 1.091678
C19 H38 1.091547
C19 H40 1.092169
C20 H41 1.091890
C20 H42 1.091489
C20 H43 1.091768
C21 H44 1.091713
C21 H46 1.091765
C21 H45 1.091669
C22 H47 1.084638
C22 C24 1.391845
C23 H48 1.084374
C23 C24 1.388847
C24 C27 1.499028
C25 H49 1.088968
C25 H50 1.090093
C25 H51 1.091502
C26 H53 1.089238
C26 H52 1.091689
C26 H54 1.090415
C27 H56 1.091911
C27 H55 1.089266
C27 H57 1.090165

Solvation input

CPCM Dielectric -0.04213175Eh

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 -1195.59048577 Eh
Nuclear Repulsion 2684.19929220 Eh
Electronic Energy -3879.78977797 Eh
One Electron Energy -6962.33395956 Eh
Two Electron Energy 3082.54418159 Eh
Potential Energy -2385.79509634 Eh
Kinetic Energy 1190.20461057 Eh
Virial Ratio 2.00452517
Dispersion correction -0.034082352 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.48733 -3.90362 0.58371
y 27.62207 -23.98050 3.64157
z -3.30569 1.87729 -1.42841
μ [Debye] 10.05283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.59048577 Eh
Final Single Point Energy -1195.62456812
CPCM Dielectric -0.04213175 Eh
Nuclear Repulsion 2684.1992922 Eh
Dispersion correction -0.034082352 Eh

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