Cypermethrin_beta_CONF317_gas

Title:	Cypermethrin_beta_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457101
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_beta_CONF317_gas
Cl	-3.686447	-2.635875	2.463004
Cl	-5.350138	-1.405372	0.452325
O	1.619063	-1.630405	-1.219972
O	1.303045	-2.463627	0.835022
O	1.876251	3.572327	-1.242310
N	4.371747	-1.103316	-2.984777
C	-1.014737	-4.001985	-0.665613
C	-1.563321	-2.883414	0.170869
C	-0.439089	-2.605709	-0.802899
C	-0.238693	-5.091731	0.032576
C	-1.810692	-4.505327	-1.845670
C	-2.884007	-2.288244	-0.080324
C	0.891830	-2.246411	-0.271472
C	-3.839791	-2.134590	0.827851
C	2.897515	-1.138281	-0.828002
C	2.780994	0.231574	-0.207539
C	3.709367	-1.119394	-2.046694
C	2.380151	1.307293	-0.987882
C	3.017494	0.397888	1.149140
C	2.228988	2.558687	-0.410060
C	2.870629	1.655166	1.714695
C	2.481044	2.739486	0.946564
C	1.203899	4.657591	-0.751199
C	1.702722	5.916381	-1.046061
C	0.027615	4.513033	-0.026491
C	1.015239	7.040860	-0.613170
C	-0.643240	5.644368	0.409794
C	-0.154175	6.910543	0.119931
H	-1.257412	-2.910008	1.210796
H	-0.702073	-2.092233	-1.721162
H	0.488613	-5.542881	-0.644924
H	-0.923732	-5.878467	0.352180
H	0.293310	-4.739045	0.912341
H	-2.567523	-5.219262	-1.517277
H	-1.156093	-5.014732	-2.554121
H	-2.321467	-3.711202	-2.388826
H	-3.107499	-1.935593	-1.079709
H	3.373299	-1.824707	-0.121111
H	2.193372	1.190191	-2.048765
H	3.303743	-0.446972	1.760719
H	3.062762	1.796269	2.769711
H	2.379681	3.716047	1.401170
H	2.617829	6.008654	-1.616009
H	-0.362735	3.526963	0.191442
H	1.402860	8.023605	-0.846641
H	-1.559317	5.533232	0.974659
H	-0.684420	7.789512	0.460226

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	1.717127
Cl2	C14	1.718699
O3	C13	1.344613
O3	C15	1.424874
O4	C13	1.200254
O5	C23	1.367862
O5	C20	1.358135
N6	C17	1.148480
C7	C9	1.516511
C7	C10	1.509059
C7	C11	1.509779
C7	C8	1.500616
C8	C9	1.513024
C8	H29	1.084313
C8	C12	1.470217
C9	H30	1.084447
C9	C13	1.477449
C10	H31	1.091566
C10	H33	1.086923
C10	H32	1.091045
C11	H35	1.090824
C11	H36	1.089286
C11	H34	1.091026
C12	H37	1.083089
C12	C14	1.327371
C15	C17	1.464469
C15	C16	1.508328
C15	H38	1.094187
C16	C18	1.388086
C16	C19	1.387145
C18	C20	1.386620
C18	H39	1.083546
C19	H40	1.081552
C19	C21	1.386423
C20	C22	1.391635
C21	C22	1.384757
C21	H41	1.081612
C22	H42	1.081948
C23	C24	1.385756
C23	C25	1.389152
C24	C26	1.387256
C24	H43	1.082024
C25	H44	1.082683
C25	C27	1.385752
C26	H45	1.081918
C26	C28	1.386344
C27	H46	1.081952
C27	C28	1.387950
C28	H47	1.081456

Total SCF energy

	Value	Units
Total Energy	-2050.66157810	Eh
Nuclear Repulsion	2690.95077664	Eh
Electronic Energy	-4741.61235474	Eh
One Electron Energy	-8157.14438425	Eh
Two Electron Energy	3415.53202951	Eh
Potential Energy	-4095.19322914	Eh
Kinetic Energy	2044.53165104	Eh
Virial Ratio	2.00299821
Dispersion correction	-0.022724829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.50325	-17.29966	-0.79642
y	3.12832	-2.84863	0.27969
z	-7.02631	7.71368	0.68738
μ [Debye]			2.76693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6615781	Eh
Final Single Point Energy	-2050.68430293
Nuclear Repulsion	2690.95077664	Eh
Dispersion correction	-0.022724829	Eh

Report data

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