Cyhalothrin_CONF26_gas

Title:	Cyhalothrin_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455769
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF26_gas
Cl	2.638165	-4.568719	0.253973
F	5.534358	-4.016072	-0.316825
F	5.190622	-2.505719	-1.813230
F	4.480423	-4.516054	-2.120644
O	-1.387667	-0.000817	-1.495559
O	-1.436406	-1.647885	0.017535
O	-3.521594	3.745804	1.368818
N	-3.421958	1.064140	-3.875677
C	1.332754	-0.318043	0.770784
C	1.531686	-1.641756	0.085100
C	0.641093	-0.591924	-0.546409
C	0.552698	-0.316571	2.063079
C	2.416733	0.732507	0.737833
C	2.794751	-2.007880	-0.562389
C	-0.815324	-0.838545	-0.611493
C	3.347308	-3.216050	-0.542177
C	-2.800136	-0.085064	-1.612433
C	4.647958	-3.562103	-1.204586
C	-3.520444	0.588024	-0.467074
C	-3.130319	0.565214	-2.883026
C	-3.131123	1.855083	-0.054794
C	-4.592820	-0.049227	0.138533
C	-3.829198	2.480227	0.968995
C	-5.289735	0.591513	1.150789
C	-4.909031	1.853469	1.574726
C	-2.235305	4.053234	1.705052
C	-1.420706	3.170371	2.403010
C	-1.778782	5.320883	1.373360
C	-0.143566	3.569806	2.767695
C	-0.502521	5.707691	1.749663
C	0.322925	4.835260	2.443992
H	0.989746	-2.463690	0.538084
H	1.040406	-0.048949	-1.395809
H	1.239197	-0.429031	2.903401
H	0.025904	0.630762	2.187298
H	-0.178502	-1.118701	2.122641
H	2.926120	0.798029	-0.223009
H	1.986278	1.714727	0.940139
H	3.170732	0.532526	1.500671
H	3.327499	-1.232808	-1.099300
H	-3.119344	-1.130725	-1.677639
H	-2.301910	2.362929	-0.533378
H	-4.883327	-1.043033	-0.176452
H	-6.127830	0.098331	1.624036
H	-5.444033	2.360380	2.366829
H	-1.784606	2.187660	2.676233
H	-2.427718	5.996022	0.831187
H	0.485909	2.886771	3.323874
H	-0.151310	6.698340	1.493027
H	1.317385	5.141758	2.738200

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.722339
F2	C18	1.334134
F3	C18	1.334496
F4	C18	1.333136
O5	C17	1.419798
O5	C15	1.345711
O6	C15	1.198520
O7	C23	1.362411
O7	C26	1.364590
N8	C20	1.148624
C9	C12	1.509475
C9	C13	1.509885
C9	C10	1.503979
C9	C11	1.512747
C10	H32	1.083729
C10	C14	1.465818
C10	C11	1.514631
C11	H33	1.084321
C11	C15	1.478583
C12	H35	1.091046
C12	H34	1.090903
C12	H36	1.087021
C13	H37	1.089489
C13	H39	1.091068
C13	H38	1.091318
C14	C16	1.328685
C14	H40	1.082973
C16	C18	1.500076
C17	C20	1.465022
C17	H41	1.095241
C17	C19	1.511204
C19	C22	1.386665
C19	C21	1.388159
C21	C23	1.387897
C21	H42	1.083764
C22	H43	1.082248
C22	C24	1.385966
C23	C25	1.387723
C24	H44	1.081478
C24	C25	1.384627
C25	H45	1.081949
C26	C27	1.389303
C26	C28	1.387576
C27	H46	1.082957
C27	C29	1.386950
C28	H47	1.082073
C28	C30	1.385665
C29	C31	1.387001
C29	H48	1.082641
C30	H49	1.081941
C30	C31	1.387296
C31	H50	1.081411

Total SCF energy

	Value	Units
Total Energy	-1928.16457160	Eh
Nuclear Repulsion	3145.06273221	Eh
Electronic Energy	-5073.22730380	Eh
One Electron Energy	-8896.43206465	Eh
Two Electron Energy	3823.20476084	Eh
Potential Energy	-3849.83368795	Eh
Kinetic Energy	1921.66911635	Eh
Virial Ratio	2.00338011
Dispersion correction	-0.026797724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32333	26.37489	0.05156
y	39.66668	-38.89645	0.77024
z	21.55164	-19.97789	1.57374
μ [Debye]			4.45547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1645716	Eh
Final Single Point Energy	-1928.19136932
Nuclear Repulsion	3145.06273221	Eh
Dispersion correction	-0.026797724	Eh

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