GENERAL INFO

Title: Spiromesifen_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346971
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 1.429053
O1 C12 1.341959
O2 C16 1.365318
O2 C10 1.346280
O3 C12 1.202985
O4 C16 1.195022
C5 C10 1.494854
C5 C7 1.547694
C5 C6 1.541362
C6 H29 1.090220
C6 C8 1.525295
C6 H28 1.092640
C7 H31 1.090512
C7 H30 1.091443
C7 C9 1.528184
C8 H32 1.090389
C8 C9 1.524702
C8 H33 1.093124
C9 H34 1.090242
C9 H35 1.093102
C10 C11 1.333321
C11 C12 1.469969
C11 C13 1.469556
C13 C18 1.397648
C13 C17 1.400511
C14 C21 1.529562
C14 C19 1.528194
C14 C20 1.527115
C14 C15 1.548683
C15 C16 1.497321
C15 H36 1.093394
C15 H37 1.090929
C17 C25 1.499478
C17 C22 1.389132
C18 C23 1.392163
C18 C26 1.500129
C19 H40 1.092239
C19 H39 1.092962
C19 H38 1.091686
C20 H42 1.091854
C20 H41 1.092152
C20 H43 1.089099
C21 H46 1.092026
C21 H45 1.092400
C21 H44 1.091764
C22 C24 1.391755
C22 H47 1.084847
C23 C24 1.389098
C23 H48 1.084580
C24 C27 1.499780
C25 H51 1.089403
C25 H49 1.089618
C25 H50 1.091901
C26 H52 1.089489
C26 H54 1.090432
C26 H53 1.091893
C27 H55 1.090519
C27 H57 1.089724
C27 H56 1.092274

Solvation input

CPCM Dielectric -0.03373152Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1195.60034655 Eh
Nuclear Repulsion 2711.49237394 Eh
Electronic Energy -3907.09272049 Eh
One Electron Energy -7017.05048677 Eh
Two Electron Energy 3109.95776628 Eh
Potential Energy -2385.80586945 Eh
Kinetic Energy 1190.20552290 Eh
Virial Ratio 2.00453268
Dispersion correction -0.035137259 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.61040 -10.56532 0.04507
y 23.78252 -20.18101 3.60151
z -5.75343 5.20583 -0.54759
μ [Debye] 9.26023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60034655 Eh
Final Single Point Energy -1195.63548381
CPCM Dielectric -0.03373152 Eh
Nuclear Repulsion 2711.49237394 Eh
Dispersion correction -0.035137259 Eh

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