Cypermethrin_zeta_CONF70_gas

Title:	Cypermethrin_zeta_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458023
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF70_gas
Cl	-3.250937	1.450021	-1.682170
Cl	-4.977770	0.829996	0.550658
O	1.789046	1.266001	0.543955
O	2.035392	2.600887	2.325032
O	1.166521	-3.672923	0.469891
N	4.668790	2.387074	-0.749311
C	-0.623839	3.145896	-0.019759
C	-1.017292	1.751803	0.363834
C	-0.076154	2.519962	1.254121
C	0.251135	3.348081	-1.231847
C	-1.617461	4.263613	0.188550
C	-2.378444	1.425098	0.842977
C	1.345628	2.162632	1.449978
C	-3.405315	1.267509	0.020439
C	3.125588	0.810762	0.655284
C	3.181859	-0.628585	0.188198
C	3.991779	1.694194	-0.132279
C	2.130979	-1.469028	0.534190
C	4.273875	-1.126658	-0.506304
C	2.164937	-2.804413	0.160048
C	4.306715	-2.471374	-0.849864
C	3.258504	-3.313959	-0.529296
C	-0.106376	-3.191187	0.627466
C	-0.771150	-3.464366	1.811095
C	-0.731077	-2.477800	-0.389087
C	-2.075753	-3.018470	1.977497
C	-2.028225	-2.028287	-0.205736
C	-2.705141	-2.294427	0.977433
H	-0.563160	0.965326	-0.232819
H	-0.495073	2.936064	2.164215
H	0.880050	4.232067	-1.116057
H	-0.378797	3.503620	-2.108817
H	0.898915	2.500959	-1.443221
H	-2.308445	4.319880	-0.653843
H	-1.101152	5.221480	0.262922
H	-2.211732	4.134953	1.092488
H	-2.551211	1.276166	1.901756
H	3.457265	0.874103	1.697485
H	1.281773	-1.086991	1.084424
H	5.094205	-0.480754	-0.789869
H	5.156771	-2.861985	-1.392638
H	3.274890	-4.358313	-0.811053
H	-0.270532	-4.023819	2.590305
H	-0.207398	-2.277590	-1.315313
H	-2.597226	-3.234443	2.900602
H	-2.514522	-1.471182	-0.995762
H	-3.717408	-1.938978	1.114064

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	1.719308
Cl2	C14	1.716148
O3	C13	1.349609
O3	C15	1.416327
O4	C13	1.197314
O5	C20	1.359098
O5	C23	1.370097
N6	C17	1.148545
C7	C11	1.509956
C7	C8	1.498481
C7	C10	1.508514
C7	C9	1.521355
C8	C12	1.479543
C8	H29	1.086636
C8	C9	1.506127
C9	C13	1.479023
C9	H30	1.084853
C10	H33	1.087158
C10	H31	1.091042
C10	H32	1.090909
C11	H35	1.090695
C11	H34	1.090986
C11	H36	1.089411
C12	C14	1.325091
C12	H37	1.083071
C15	H38	1.095539
C15	C17	1.466627
C15	C16	1.514284
C16	C18	1.389390
C16	C19	1.386690
C18	C20	1.387223
C18	H39	1.081601
C19	H40	1.081916
C19	C21	1.388299
C20	C22	1.389504
C21	H41	1.081562
C21	C22	1.382555
C22	H42	1.081818
C23	C25	1.390163
C23	C24	1.384749
C24	C26	1.388705
C24	H43	1.082023
C25	H44	1.082690
C25	C27	1.385017
C26	C28	1.385819
C26	H45	1.081989
C27	C28	1.388861
C27	H46	1.082124
C28	H47	1.081525

Total SCF energy

	Value	Units
Total Energy	-2050.65723315	Eh
Nuclear Repulsion	2911.46353573	Eh
Electronic Energy	-4962.12076889	Eh
One Electron Energy	-8597.65678005	Eh
Two Electron Energy	3635.53601116	Eh
Potential Energy	-4095.18756078	Eh
Kinetic Energy	2044.53032763	Eh
Virial Ratio	2.00299673
Dispersion correction	-0.029628766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90583	-13.99134	-1.08551
y	2.67726	-3.41632	-0.73905
z	1.87114	-1.65517	0.21597
μ [Debye]			3.38276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65723315	Eh
Final Single Point Energy	-2050.68686192
Nuclear Repulsion	2911.46353573	Eh
Dispersion correction	-0.029628766	Eh

Report data

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