GENERAL INFO

Title: Spiromesifen_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346966
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 1.341593
O1 C5 1.434412
O2 C10 1.346405
O2 C16 1.364640
O3 C12 1.203339
O4 C16 1.196482
C5 C6 1.545290
C5 C10 1.491008
C5 C7 1.531051
C6 H28 1.090159
C6 C8 1.537221
C6 H29 1.089997
C7 H30 1.090660
C7 C9 1.522955
C7 H31 1.093422
C8 H33 1.089829
C8 H32 1.092007
C8 C9 1.527153
C9 H34 1.092954
C9 H35 1.090194
C10 C11 1.332043
C11 C12 1.468878
C11 C13 1.468582
C13 C18 1.402294
C13 C17 1.399257
C14 C20 1.527055
C14 C15 1.549144
C14 C21 1.528590
C14 C19 1.527865
C15 H36 1.091482
C15 C16 1.495332
C15 H37 1.092019
C17 C22 1.391561
C17 C25 1.500551
C18 C23 1.389222
C18 C26 1.501158
C19 H40 1.091692
C19 H38 1.091894
C19 H39 1.091879
C20 H42 1.091948
C20 H43 1.091943
C20 H41 1.091693
C21 H44 1.091974
C21 H45 1.092064
C21 H46 1.091673
C22 C24 1.388982
C22 H47 1.084503
C23 C24 1.391498
C23 H48 1.084914
C24 C27 1.499397
C25 H49 1.089397
C25 H50 1.089912
C25 H51 1.091568
C26 H52 1.089508
C26 H54 1.091755
C26 H53 1.090832
C27 H55 1.091369
C27 H57 1.091750
C27 H56 1.089404

Solvation input

CPCM Dielectric -0.03360832Eh

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 -1195.60271150 Eh
Nuclear Repulsion 2681.01277315 Eh
Electronic Energy -3876.61548465 Eh
One Electron Energy -6955.95420535 Eh
Two Electron Energy 3079.33872070 Eh
Potential Energy -2385.80967178 Eh
Kinetic Energy 1190.20696028 Eh
Virial Ratio 2.00453346
Dispersion correction -0.033873431 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.97057 -4.36700 0.60357
y 27.36995 -24.02356 3.34640
z -3.88871 2.48494 -1.40377
μ [Debye] 9.35065

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.6027115 Eh
Final Single Point Energy -1195.63658493
CPCM Dielectric -0.03360832 Eh
Nuclear Repulsion 2681.01277315 Eh
Dispersion correction -0.033873431 Eh

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