Cypermethrin_zeta_CONF165_gas

Title:	Cypermethrin_zeta_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457921
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_CONF165_gas
Cl	-1.017204	3.180120	-3.618710
Cl	-3.881236	3.295147	-3.294119
O	1.216570	1.268092	0.317932
O	0.024515	0.301383	1.944730
O	0.878012	-4.420536	0.606647
N	4.373602	1.385038	-0.570577
C	-0.677523	3.660885	0.793605
C	-0.948649	2.934165	-0.492029
C	-0.904576	2.162325	0.812040
C	0.697663	4.249927	1.000089
C	-1.767933	4.496687	1.422677
C	-2.221331	3.053792	-1.213609
C	0.133686	1.149815	1.103655
C	-2.347238	3.162644	-2.530712
C	2.241688	0.290587	0.470007
C	1.872303	-0.996564	-0.223779
C	3.434932	0.904317	-0.116311
C	1.587421	-2.114672	0.543748
C	1.758991	-1.038396	-1.607676
C	1.162934	-3.283079	-0.077237
C	1.357822	-2.215539	-2.216774
C	1.050626	-3.334734	-1.459993
C	0.379851	-4.368425	1.879254
C	-0.597007	-3.457217	2.260995
C	0.854141	-5.312009	2.778285
C	-1.087407	-3.494013	3.556697
C	0.344229	-5.345186	4.066816
C	-0.622950	-4.434341	4.464410
H	-0.079320	2.807428	-1.124919
H	-1.859234	1.860699	1.228464
H	0.960996	4.257724	2.059332
H	0.704717	5.284150	0.652880
H	1.480533	3.723014	0.460965
H	-1.824251	5.474280	0.941444
H	-1.556901	4.657380	2.480691
H	-2.754091	4.038761	1.357191
H	-3.140113	3.049744	-0.640350
H	2.440520	0.102363	1.529790
H	1.672335	-2.063932	1.621335
H	1.985526	-0.165783	-2.207110
H	1.271042	-2.261619	-3.293822
H	0.724429	-4.251366	-1.933272
H	-0.969016	-2.717170	1.564673
H	1.613016	-6.015692	2.462457
H	-1.841432	-2.777585	3.853688
H	0.714111	-6.084336	4.765009
H	-1.013524	-4.457337	5.472608

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	1.718440
Cl2	C14	1.718574
O3	C15	1.424609
O3	C13	1.343126
O4	C13	1.199651
O5	C23	1.367629
O5	C20	1.357456
N6	C17	1.148282
C7	C8	1.501495
C7	C11	1.511056
C7	C9	1.515775
C7	C10	1.510213
C8	H29	1.082749
C8	C12	1.467892
C8	C9	1.516006
C9	C13	1.479258
C9	H30	1.084324
C10	H33	1.086820
C10	H31	1.091513
C10	H32	1.090973
C11	H35	1.090757
C11	H34	1.091075
C11	H36	1.089262
C12	C14	1.327577
C12	H37	1.082960
C15	H38	1.094579
C15	C17	1.464331
C15	C16	1.508158
C16	C19	1.389158
C16	C18	1.385793
C18	H39	1.082118
C18	C20	1.389599
C19	H40	1.082632
C19	C21	1.384775
C20	C22	1.388271
C21	H41	1.081520
C21	C22	1.385527
C22	H42	1.081948
C23	C25	1.386924
C23	C24	1.389344
C24	C26	1.385890
C24	H43	1.082093
C25	H44	1.082039
C25	C27	1.386154
C26	H45	1.081678
C26	C28	1.387040
C27	C28	1.386779
C27	H46	1.081956
C28	H47	1.081453

Total SCF energy

	Value	Units
Total Energy	-2050.65867852	Eh
Nuclear Repulsion	2769.32633294	Eh
Electronic Energy	-4819.98501146	Eh
One Electron Energy	-8313.86949700	Eh
Two Electron Energy	3493.88448554	Eh
Potential Energy	-4095.20001665	Eh
Kinetic Energy	2044.54133814	Eh
Virial Ratio	2.00299204
Dispersion correction	-0.024576148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67003	-6.75116	-1.08113
y	-6.28332	6.41049	0.12718
z	29.36475	-28.51769	0.84706
μ [Debye]			3.50595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65867852	Eh
Final Single Point Energy	-2050.68325467
Nuclear Repulsion	2769.32633294	Eh
Dispersion correction	-0.024576148	Eh

Report data

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