Cypermethrin_theta_CONF142_gas

Title:	Cypermethrin_theta_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421658
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF142_gas
Cl	2.992993	-5.122356	1.223448
Cl	2.220058	-7.083615	-0.745653
O	-1.659626	-1.211198	-0.494612
O	0.131583	-0.848972	0.796456
O	-1.332686	4.167407	1.700159
N	-4.926881	-0.986096	-0.047645
C	1.671225	-1.994818	-1.688999
C	1.509677	-3.071352	-0.656794
C	0.297308	-2.282316	-1.117161
C	2.424751	-0.746716	-1.296705
C	1.874587	-2.369541	-3.138297
C	1.589505	-4.499547	-0.989877
C	-0.366507	-1.375225	-0.159233
C	2.186459	-5.434517	-0.260226
C	-2.422594	-0.340079	0.329773
C	-2.199192	1.112005	-0.017042
C	-3.821481	-0.715258	0.107467
C	-1.825498	2.002558	0.973412
C	-2.372160	1.546293	-1.326545
C	-1.644759	3.346177	0.664479
C	-2.175829	2.882418	-1.624952
C	-1.816241	3.791109	-0.639740
C	-0.682917	5.346901	1.455026
C	0.570218	5.359246	0.856696
C	-1.284529	6.525515	1.864938
C	1.219310	6.568511	0.667594
C	-0.620536	7.729383	1.677341
C	0.628347	7.756490	1.075997
H	1.865855	-2.802961	0.331364
H	-0.383148	-2.791524	-1.790328
H	2.062484	0.115155	-1.859938
H	3.482685	-0.873882	-1.531052
H	2.343952	-0.512959	-0.238606
H	1.264781	-3.214151	-3.456848
H	2.918639	-2.626965	-3.322219
H	1.620524	-1.527341	-3.783343
H	1.117926	-4.836405	-1.904816
H	-2.191271	-0.508282	1.386512
H	-1.669067	1.666804	1.990883
H	-2.667221	0.852287	-2.102788
H	-2.315255	3.233133	-2.638684
H	-1.681296	4.834691	-0.890960
H	1.034985	4.431258	0.548764
H	-2.259931	6.494608	2.332413
H	2.197280	6.580609	0.204964
H	-1.087326	8.650255	2.000725
H	1.141022	8.697380	0.929029

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	C14	1.717332
Cl2	C14	1.719387
O3	C13	1.345935
O3	C15	1.421471
O4	C13	1.199324
O5	C23	1.368757
O5	C20	1.358102
N6	C17	1.148617
C7	C10	1.509786
C7	C11	1.510708
C7	C9	1.515685
C7	C8	1.500157
C8	C12	1.468693
C8	H29	1.084137
C8	C9	1.518010
C9	C13	1.476852
C9	H30	1.084190
C10	H33	1.086621
C10	H32	1.091015
C10	H31	1.091463
C11	H34	1.089360
C11	H35	1.090935
C11	H36	1.090841
C12	C14	1.327748
C12	H37	1.083039
C15	C16	1.509549
C15	C17	1.465286
C15	H38	1.094760
C16	C18	1.383377
C16	C19	1.390440
C18	C20	1.390474
C18	H39	1.082797
C19	H40	1.082247
C19	C21	1.383048
C20	C22	1.388653
C21	C22	1.387684
C21	H41	1.081708
C22	H42	1.081843
C23	C25	1.385314
C23	C24	1.388704
C24	H43	1.082586
C24	C26	1.385425
C25	C27	1.387580
C25	H44	1.082080
C26	H45	1.081942
C26	C28	1.388281
C27	H46	1.081885
C27	C28	1.386383
C28	H47	1.081531

Total SCF energy

	Value	Units
Total Energy	-2050.66115171	Eh
Nuclear Repulsion	2655.34546491	Eh
Electronic Energy	-4706.00661661	Eh
One Electron Energy	-8085.89107827	Eh
Two Electron Energy	3379.88446166	Eh
Potential Energy	-4095.18550662	Eh
Kinetic Energy	2044.52435491	Eh
Virial Ratio	2.00300158
Dispersion correction	-0.022800964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31432	1.61639	1.30207
y	41.13782	-39.77913	1.35869
z	-13.38789	12.34622	-1.04166
μ [Debye]			5.46723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66115171	Eh
Final Single Point Energy	-2050.68395267
Nuclear Repulsion	2655.34546491	Eh
Dispersion correction	-0.022800964	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License