Cypermethrin_theta_CONF255_gas

Title:	Cypermethrin_theta_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457568
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_theta_CONF255_gas
Cl	1.425962	-0.207399	-0.656606
Cl	4.080212	-1.246522	-1.157875
O	-2.059382	-1.974094	0.023692
O	-1.422038	-1.660785	2.145697
O	-0.921196	3.223556	1.484994
N	-4.986843	-1.531727	-1.444968
C	-0.046891	-4.318750	-0.013140
C	0.490349	-3.083722	-0.650796
C	-0.070387	-3.011118	0.757358
C	-1.313424	-4.930853	-0.561379
C	0.922230	-5.347243	0.521111
C	1.929663	-2.821163	-0.860377
C	-1.238222	-2.166861	1.074002
C	2.421334	-1.588769	-0.886061
C	-3.007786	-0.917242	0.144436
C	-2.350225	0.387860	-0.230770
C	-4.110647	-1.266962	-0.751272
C	-1.946278	1.252810	0.772778
C	-2.050151	0.664678	-1.560148
C	-1.243961	2.408619	0.449108
C	-1.348440	1.815268	-1.869588
C	-0.938422	2.692800	-0.875778
C	0.114234	4.110024	1.357767
C	-0.153605	5.457157	1.538615
C	1.407343	3.668865	1.107773
C	0.885893	6.373558	1.473520
C	2.435381	4.595294	1.037640
C	2.180423	5.947771	1.219039
H	-0.152881	-2.641768	-1.405931
H	0.662835	-2.953470	1.553481
H	-1.061082	-5.676938	-1.316571
H	-1.975617	-4.205919	-1.027042
H	-1.871159	-5.437452	0.227596
H	0.451873	-5.941020	1.305626
H	1.821045	-4.899675	0.945887
H	1.231218	-6.031887	-0.270878
H	2.612582	-3.646548	-1.020613
H	-3.404104	-0.866740	1.162688
H	-2.155638	1.034205	1.811893
H	-2.364193	-0.007476	-2.348356
H	-1.115366	2.041204	-2.901289
H	-0.395818	3.590971	-1.138815
H	-1.167623	5.778985	1.736364
H	1.609434	2.613080	0.976088
H	0.678254	7.425500	1.617797
H	3.444356	4.254750	0.846831
H	2.988491	6.664716	1.167099

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	1.718022
Cl2	C14	1.715486
O3	C15	1.425126
O3	C13	1.347076
O4	C13	1.199346
O5	C20	1.356967
O5	C23	1.368988
N6	C17	1.148492
C7	C9	1.517933
C7	C11	1.510767
C7	C8	1.490143
C7	C10	1.509749
C8	H29	1.085954
C8	C12	1.478001
C8	C9	1.517430
C9	H30	1.083859
C9	C13	1.475423
C10	H32	1.086679
C10	H31	1.091162
C10	H33	1.090959
C11	H35	1.090239
C11	H34	1.090537
C11	H36	1.091539
C12	C14	1.327100
C12	H37	1.083196
C15	H38	1.093826
C15	C17	1.463181
C15	C16	1.508793
C16	C18	1.385070
C16	C19	1.390654
C18	C20	1.390649
C18	H39	1.082303
C19	H40	1.082444
C19	C21	1.382754
C20	C22	1.389041
C21	H41	1.081563
C21	C22	1.387745
C22	H42	1.081813
C23	C24	1.385356
C23	C25	1.388974
C24	C26	1.387294
C24	H43	1.082086
C25	C27	1.385659
C25	H44	1.082988
C26	C28	1.386313
C26	H45	1.081902
C27	H46	1.081854
C27	C28	1.388201
C28	H47	1.081518

Total SCF energy

	Value	Units
Total Energy	-2050.65653258	Eh
Nuclear Repulsion	2881.08092891	Eh
Electronic Energy	-4931.73746149	Eh
One Electron Energy	-8537.51463425	Eh
Two Electron Energy	3605.77717276	Eh
Potential Energy	-4095.20104555	Eh
Kinetic Energy	2044.54451297	Eh
Virial Ratio	2.00298943
Dispersion correction	-0.027607649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55259	8.03325	1.48066
y	-7.53510	7.41716	-0.11794
z	3.76652	-3.94377	-0.17726
μ [Debye]			3.80224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65653258	Eh
Final Single Point Energy	-2050.68414023
Nuclear Repulsion	2881.08092891	Eh
Dispersion correction	-0.027607649	Eh

Report data

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