GENERAL INFO

Title: Spiromesifen_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346940
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 1.340892
O1 C5 1.437074
O2 C16 1.365551
O2 C10 1.351736
O3 C12 1.206397
O4 C16 1.199068
C5 C7 1.532598
C5 C10 1.491498
C5 C6 1.547452
C6 H29 1.090117
C6 H28 1.089907
C6 C8 1.535435
C7 C9 1.523775
C7 H31 1.092852
C7 H30 1.090169
C8 H32 1.091934
C8 H33 1.089707
C8 C9 1.526534
C9 H35 1.089796
C9 H34 1.092775
C10 C11 1.331066
C11 C12 1.465046
C11 C13 1.468666
C13 C17 1.399088
C13 C18 1.400542
C14 C20 1.528203
C14 C19 1.527500
C14 C21 1.526290
C14 C15 1.549347
C15 H37 1.091158
C15 C16 1.492920
C15 H36 1.091874
C17 C25 1.500994
C17 C22 1.391449
C18 C26 1.500203
C18 C23 1.389940
C19 H39 1.091757
C19 H40 1.091584
C19 H38 1.091708
C20 H42 1.091477
C20 H41 1.091925
C20 H43 1.091827
C21 H46 1.091667
C21 H44 1.091797
C21 H45 1.090530
C22 C24 1.389656
C22 H47 1.084294
C23 C24 1.391735
C23 H48 1.084776
C24 C27 1.499309
C25 H49 1.089064
C25 H50 1.091278
C25 H51 1.091191
C26 H53 1.089186
C26 H54 1.092044
C26 H52 1.088856
C27 H56 1.090361
C27 H55 1.091718
C27 H57 1.089241

Solvation input

CPCM Dielectric -0.04014493Eh

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 -1195.59008103 Eh
Nuclear Repulsion 2717.45420539 Eh
Electronic Energy -3913.04428642 Eh
One Electron Energy -7029.14010146 Eh
Two Electron Energy 3116.09581504 Eh
Potential Energy -2385.79781142 Eh
Kinetic Energy 1190.20773039 Eh
Virial Ratio 2.00452219
Dispersion correction -0.035616271 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.97163 -13.62802 0.34361
y 21.22736 -17.68045 3.54691
z 4.67400 -3.41534 1.25866
μ [Debye] 9.60613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.59008103 Eh
Final Single Point Energy -1195.6256973
CPCM Dielectric -0.04014493 Eh
Nuclear Repulsion 2717.45420539 Eh
Dispersion correction -0.035616271 Eh

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