Cypermethrin_zeta_CONF17_gas

Title:	Cypermethrin_zeta_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457924
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_CONF17_gas
Cl	-3.280698	1.031478	-1.590801
Cl	-4.738087	0.483780	0.840026
O	1.775945	1.486294	-0.222318
O	2.347495	1.930106	1.892146
O	1.229412	-3.604246	0.030258
N	3.464475	1.019643	-3.024338
C	-0.561764	3.430783	0.362042
C	-0.998403	1.995715	0.275264
C	0.124847	2.377491	1.209635
C	0.127721	4.046153	-0.831110
C	-1.425988	4.413924	1.114292
C	-2.273286	1.525773	0.844999
C	1.520320	1.922653	1.026091
C	-3.294199	1.083622	0.122596
C	3.062521	0.930006	-0.443457
C	3.155414	-0.491798	0.058335
C	3.271135	0.984523	-1.892709
C	2.110028	-1.370861	-0.196711
C	4.282470	-0.909865	0.745011
C	2.200563	-2.681438	0.249694
C	4.369256	-2.229065	1.167768
C	3.335216	-3.114861	0.928660
C	-0.055612	-3.172661	-0.180940
C	-0.769704	-2.577390	0.850304
C	-0.634716	-3.373808	-1.422819
C	-2.079612	-2.183610	0.629136
C	-1.949232	-2.977969	-1.630782
C	-2.672587	-2.379702	-0.610715
H	-0.697571	1.487361	-0.633823
H	-0.120689	2.428523	2.265030
H	-0.613711	4.526064	-1.471448
H	0.664577	3.324639	-1.441354
H	0.834815	4.815423	-0.515197
H	-1.886840	3.982277	2.002152
H	-2.229563	4.781396	0.474261
H	-0.834721	5.272588	1.435503
H	-2.393975	1.522471	1.921617
H	3.836740	1.539804	0.033776
H	1.234777	-1.037388	-0.740236
H	5.083931	-0.214270	0.957324
H	5.244905	-2.565584	1.706240
H	3.393099	-4.141171	1.266137
H	-0.305258	-2.433042	1.817493
H	-0.061627	-3.839224	-2.213895
H	-2.644169	-1.726067	1.430466
H	-2.404897	-3.133213	-2.599772
H	-3.695025	-2.069158	-0.776993

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	1.714243
Cl2	C14	1.720270
O3	C15	1.419027
O3	C13	1.346952
O4	C13	1.197633
O5	C20	1.357520
O5	C23	1.371917
N6	C17	1.148563
C7	C8	1.502533
C7	C11	1.509745
C7	C9	1.516335
C7	C10	1.509199
C8	C12	1.473353
C8	H29	1.084142
C8	C9	1.510130
C9	C13	1.479159
C9	H30	1.084781
C10	H33	1.091586
C10	H32	1.086828
C10	H31	1.090903
C11	H36	1.090907
C11	H34	1.089495
C11	H35	1.091058
C12	C14	1.326509
C12	H37	1.083367
C15	H38	1.094998
C15	C17	1.465204
C15	C16	1.510613
C16	C18	1.389472
C16	C19	1.384398
C18	C20	1.387475
C18	H39	1.082907
C19	H40	1.082252
C19	C21	1.388000
C20	C22	1.391506
C21	H41	1.081646
C21	C22	1.382406
C22	H42	1.081921
C23	C24	1.388430
C23	C25	1.384949
C24	C26	1.385582
C24	H43	1.082590
C25	H44	1.082056
C25	C27	1.388485
C26	C28	1.388273
C26	H45	1.081758
C27	C28	1.386255
C27	H46	1.081976
C28	H47	1.081418

Total SCF energy

	Value	Units
Total Energy	-2050.65791945	Eh
Nuclear Repulsion	2926.25397437	Eh
Electronic Energy	-4976.91189382	Eh
One Electron Energy	-8627.61644474	Eh
Two Electron Energy	3650.70455092	Eh
Potential Energy	-4095.19672087	Eh
Kinetic Energy	2044.53880142	Eh
Virial Ratio	2.00299291
Dispersion correction	-0.029087603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.75387	-14.37288	-0.61901
y	8.96694	-8.56769	0.39925
z	5.93239	-4.92077	1.01161
μ [Debye]			3.18074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65791945	Eh
Final Single Point Energy	-2050.68700705
Nuclear Repulsion	2926.25397437	Eh
Dispersion correction	-0.029087603	Eh

Report data

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