Cyfluthrin_CONF172_gas

Title:	Cyfluthrin_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454911
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF172_gas
Cl	-4.680021	2.947499	1.498760
Cl	-5.298246	4.691435	-0.713182
F	3.626446	-3.951153	-0.792647
O	1.240096	1.787164	-0.707421
O	0.044150	0.961566	0.993244
O	2.884227	-3.095988	1.686327
N	4.274316	3.064550	-0.949880
C	-2.099028	0.638094	-1.283053
C	-2.446561	1.798235	-0.396690
C	-1.059210	1.705905	-0.996586
C	-2.626677	0.590905	-2.697457
C	-1.992461	-0.728876	-0.650465
C	-3.340531	2.878212	-0.835706
C	0.088552	1.436551	-0.108254
C	-4.306148	3.425114	-0.107547
C	2.439169	1.461170	-0.009396
C	2.804229	0.012503	-0.214268
C	3.460659	2.362805	-0.545087
C	2.670455	-0.887959	0.834346
C	3.209043	-0.437943	-1.464474
C	2.955028	-2.229438	0.644873
C	3.487227	-1.779168	-1.666431
C	3.358885	-2.661354	-0.613017
C	1.906770	-4.054581	1.685980
C	2.141048	-5.174611	2.471167
C	0.718894	-3.919832	0.982575
C	1.177898	-6.165691	2.548386
C	-0.234345	-4.925129	1.067056
C	-0.012826	-6.049819	1.844699
H	-2.491992	1.559182	0.659640
H	-0.836575	2.366222	-1.827193
H	-2.613034	1.559620	-3.195155
H	-2.025834	-0.090187	-3.301389
H	-3.655102	0.227181	-2.708835
H	-1.271990	-1.347747	-1.189828
H	-1.694854	-0.696290	0.394688
H	-2.961037	-1.228303	-0.704383
H	-3.209788	3.275693	-1.834376
H	2.333134	1.672596	1.059168
H	2.338693	-0.558944	1.810574
H	3.321705	0.255772	-2.287779
H	3.813127	-2.143291	-2.631309
H	3.073368	-5.261402	3.012717
H	0.522512	-3.040011	0.382971
H	1.363756	-7.038578	3.160065
H	-1.161142	-4.819137	0.519010
H	-0.760846	-6.828305	1.905183

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	C15	1.717009
Cl2	C15	1.718901
F3	C23	1.329450
O4	C14	1.344613
O4	C16	1.425232
O5	C14	1.200367
O6	C24	1.369059
O6	C21	1.356668
N7	C18	1.148190
C8	C10	1.517730
C8	C9	1.500782
C8	C12	1.510010
C8	C11	1.510357
C9	H30	1.083994
C9	C10	1.514313
C9	C13	1.469104
C10	C14	1.476158
C10	H31	1.084201
C11	H33	1.090703
C11	H34	1.090909
C11	H32	1.089173
C12	H36	1.087187
C12	H35	1.092242
C12	H37	1.091088
C13	H38	1.082787
C13	C15	1.327303
C16	C18	1.464019
C16	C17	1.507938
C16	H39	1.094428
C17	C19	1.388639
C17	C20	1.389169
C19	H40	1.082284
C19	C21	1.384358
C20	H41	1.082481
C20	C22	1.384578
C21	C23	1.389942
C22	H42	1.081566
C22	C23	1.380002
C24	C25	1.387758
C24	C26	1.387078
C25	H43	1.081679
C25	C27	1.384146
C26	H44	1.082671
C26	C28	1.387957
C27	H45	1.081955
C27	C29	1.387957
C28	C29	1.385181
C28	H46	1.081916
C29	H47	1.081311

Total SCF energy

	Value	Units
Total Energy	-2149.91397294	Eh
Nuclear Repulsion	2909.96359274	Eh
Electronic Energy	-5059.87756567	Eh
One Electron Energy	-8732.76593485	Eh
Two Electron Energy	3672.88836918	Eh
Potential Energy	-4293.44526130	Eh
Kinetic Energy	2143.53128837	Eh
Virial Ratio	2.00297765
Dispersion correction	-0.024603221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07511	-6.02351	-0.94840
y	-25.44866	24.38884	-1.05982
z	-7.57704	6.87477	-0.70227
μ [Debye]			4.03167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91397294	Eh
Final Single Point Energy	-2149.93857616
Nuclear Repulsion	2909.96359274	Eh
Dispersion correction	-0.024603221	Eh

Report data

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