GENERAL INFO

Title: Spiromesifen_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346968
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 1.341419
O1 C5 1.433843
O2 C10 1.347143
O2 C16 1.364152
O3 C12 1.203165
O4 C16 1.196616
C5 C6 1.543490
C5 C10 1.491105
C5 C7 1.529429
C6 H28 1.089854
C6 C8 1.538985
C6 H29 1.089608
C7 H30 1.090603
C7 C9 1.522971
C7 H31 1.093328
C8 H32 1.091271
C8 H33 1.089383
C8 C9 1.528402
C9 H34 1.092508
C9 H35 1.090080
C10 C11 1.332092
C11 C12 1.469689
C11 C13 1.468863
C13 C18 1.399250
C13 C17 1.402380
C14 C19 1.527028
C14 C15 1.549484
C14 C20 1.528660
C14 C21 1.527766
C15 C16 1.495745
C15 H36 1.091622
C15 H37 1.092231
C17 C22 1.388462
C17 C25 1.500502
C18 C23 1.392475
C18 C26 1.501087
C19 H39 1.091862
C19 H38 1.091961
C19 H40 1.091667
C20 H41 1.091987
C20 H42 1.091719
C20 H43 1.091903
C21 H44 1.091623
C21 H46 1.091830
C21 H45 1.092024
C22 H47 1.084932
C22 C24 1.391780
C23 H48 1.084514
C23 C24 1.388512
C24 C27 1.499443
C25 H50 1.089277
C25 H51 1.089735
C25 H49 1.091577
C26 H54 1.089615
C26 H53 1.092027
C26 H52 1.090688
C27 H57 1.091749
C27 H55 1.089654
C27 H56 1.091266

Solvation input

CPCM Dielectric -0.03377081Eh

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 -1195.60271592 Eh
Nuclear Repulsion 2679.56690091 Eh
Electronic Energy -3875.16961683 Eh
One Electron Energy -6953.07929199 Eh
Two Electron Energy 3077.90967517 Eh
Potential Energy -2385.81018387 Eh
Kinetic Energy 1190.20746795 Eh
Virial Ratio 2.00453303
Dispersion correction -0.033865497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.54288 -3.97005 0.57283
y 27.36059 -24.00154 3.35904
z -3.14813 1.85326 -1.29487
μ [Debye] 9.26554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60271592 Eh
Final Single Point Energy -1195.63658142
CPCM Dielectric -0.03377081 Eh
Nuclear Repulsion 2679.56690091 Eh
Dispersion correction -0.033865497 Eh

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