Cypermethrin_zeta_CONF358_gas

Title:	Cypermethrin_zeta_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457995
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_CONF358_gas
Cl	-0.257279	4.307873	-2.629571
Cl	-2.557228	6.050658	-2.651376
O	0.625851	0.740888	-0.872195
O	1.501965	2.133322	0.648264
O	0.618426	-4.489908	0.228023
N	2.086220	-0.719942	-3.452362
C	-1.500982	2.785862	1.249072
C	-0.925022	3.828108	0.351019
C	-0.781796	2.372102	-0.025478
C	-0.874620	2.560620	2.603399
C	-2.995054	2.564966	1.237550
C	-1.779189	4.718747	-0.464876
C	0.566010	1.772285	-0.013216
C	-1.558699	4.988951	-1.744666
C	1.864334	0.040941	-0.962968
C	1.899529	-1.119819	0.000338
C	1.977021	-0.386397	-2.358905
C	1.232960	-2.299715	-0.297551
C	2.557772	-0.975004	1.215141
C	1.238356	-3.345076	0.615178
C	2.551517	-2.023792	2.120629
C	1.899206	-3.211305	1.831414
C	0.121234	-5.350329	1.167753
C	0.522663	-6.675404	1.113350
C	-0.803504	-4.927366	2.113852
C	-0.011427	-7.587243	2.012108
C	-1.322930	-5.846412	3.011527
C	-0.930855	-7.176956	2.965238
H	-0.004678	4.285660	0.706361
H	-1.425151	2.010721	-0.819084
H	-1.366137	3.196850	3.341390
H	0.187812	2.787570	2.624385
H	-1.004289	1.525368	2.922955
H	-3.232627	1.551605	1.563604
H	-3.433433	2.705104	0.249120
H	-3.490860	3.255869	1.922405
H	-2.619875	5.209228	0.011958
H	2.699169	0.716209	-0.753575
H	0.721144	-2.430220	-1.243543
H	3.064130	-0.049749	1.453844
H	3.069664	-1.921527	3.064608
H	1.916877	-4.026778	2.542409
H	1.240813	-6.985646	0.365886
H	-1.119120	-3.892196	2.143555
H	0.298819	-8.622716	1.966798
H	-2.045968	-5.520130	3.747310
H	-1.343985	-7.889999	3.665705

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	1.714823
Cl2	C14	1.716510
O3	C13	1.343579
O3	C15	1.425484
O4	C13	1.201630
O5	C20	1.358250
O5	C23	1.367705
N6	C17	1.148401
C7	C10	1.509061
C7	C8	1.491478
C7	C11	1.510357
C7	C9	1.520823
C8	H29	1.087499
C8	C12	1.479366
C8	C9	1.510701
C9	H30	1.083657
C9	C13	1.475301
C10	H31	1.091333
C10	H33	1.091181
C10	H32	1.086604
C11	H35	1.090325
C11	H36	1.091878
C11	H34	1.090712
C12	C14	1.326457
C12	H37	1.083834
C15	C17	1.464225
C15	H38	1.093975
C15	C16	1.508828
C16	C19	1.389245
C16	C18	1.387518
C18	C20	1.387762
C18	H39	1.083461
C19	H40	1.081422
C19	C21	1.385606
C20	C22	1.390628
C21	H41	1.081680
C21	C22	1.385403
C22	H42	1.082045
C23	C24	1.385615
C23	C25	1.388935
C24	H43	1.081985
C24	C26	1.387252
C25	H44	1.082623
C25	C27	1.385738
C26	C28	1.386413
C26	H45	1.081901
C27	C28	1.387881
C27	H46	1.081952
C28	H47	1.081555

Total SCF energy

	Value	Units
Total Energy	-2050.66004189	Eh
Nuclear Repulsion	2703.73504165	Eh
Electronic Energy	-4754.39508354	Eh
One Electron Energy	-8182.90030988	Eh
Two Electron Energy	3428.50522634	Eh
Potential Energy	-4095.19774508	Eh
Kinetic Energy	2044.53770319	Eh
Virial Ratio	2.00299449
Dispersion correction	-0.023785629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60007	2.73475	-0.86532
y	-27.64039	27.35412	-0.28627
z	34.45771	-32.12604	2.33168
μ [Debye]			6.36336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66004189	Eh
Final Single Point Energy	-2050.68382752
Nuclear Repulsion	2703.73504165	Eh
Dispersion correction	-0.023785629	Eh

Report data

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