Cypermethrin_CONF140_gas

Title:	Cypermethrin_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456616
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_CONF140_gas
Cl	-2.613717	-5.731204	1.532342
Cl	-5.072460	-4.309353	1.013438
O	0.934250	-0.261220	-0.009798
O	1.365305	-2.115939	1.170296
O	1.736965	4.548885	-2.054084
N	1.451895	1.561215	2.779966
C	-0.508841	-3.335128	-1.065952
C	-1.205251	-3.272864	0.262133
C	-0.537353	-2.034971	-0.280718
C	0.758704	-4.146764	-1.167437
C	-1.339081	-3.361604	-2.326444
C	-2.674673	-3.314004	0.369282
C	0.674428	-1.521022	0.391025
C	-3.358612	-4.319694	0.900098
C	2.084665	0.370206	0.537496
C	2.611062	1.362852	-0.465160
C	1.721647	1.026725	1.799411
C	1.879206	2.507095	-0.763314
C	3.818515	1.111689	-1.095568
C	2.379469	3.413176	-1.687175
C	4.300074	2.016097	-2.032250
C	3.591804	3.164592	-2.325901
C	0.764372	5.095880	-1.260514
C	-0.454191	5.389654	-1.851175
C	1.002083	5.408224	0.071578
C	-1.445461	6.004133	-1.100465
C	-0.001774	6.009868	0.813967
C	-1.226637	6.308934	0.234159
H	-0.669599	-3.754062	1.073800
H	-1.179262	-1.264716	-0.694715
H	1.412229	-3.749527	-1.946634
H	0.511166	-5.174301	-1.438219
H	1.320960	-4.177807	-0.237493
H	-0.749523	-3.018300	-3.177800
H	-2.225549	-2.731150	-2.265390
H	-1.674613	-4.377780	-2.539246
H	-3.248781	-2.474995	-0.004509
H	2.856271	-0.370335	0.765682
H	0.933681	2.690545	-0.267878
H	4.384403	0.219831	-0.858466
H	5.242401	1.828469	-2.528836
H	3.966548	3.879517	-3.046314
H	-0.616088	5.144902	-2.892628
H	1.958453	5.184096	0.526558
H	-2.395709	6.237031	-1.562274
H	0.179273	6.248290	1.853365
H	-2.003482	6.781993	0.819174

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	1.716672
Cl2	C14	1.717623
O3	C13	1.347319
O3	C15	1.421859
O4	C13	1.199375
O5	C20	1.355459
O5	C23	1.369268
N6	C17	1.148884
C7	C8	1.500891
C7	C11	1.509583
C7	C9	1.519149
C7	C10	1.508550
C8	C12	1.473898
C8	H29	1.085024
C8	C9	1.507698
C9	C13	1.477767
C9	H30	1.084773
C10	H33	1.087148
C10	H31	1.091806
C10	H32	1.091068
C11	H35	1.089507
C11	H34	1.090983
C11	H36	1.091091
C12	C14	1.327008
C12	H37	1.083169
C15	C17	1.468070
C15	H38	1.093547
C15	C16	1.505908
C16	C19	1.385078
C16	C18	1.390612
C18	C20	1.387359
C18	H39	1.083110
C19	H40	1.082524
C19	C21	1.388246
C20	C22	1.392667
C21	H41	1.081565
C21	C22	1.380912
C22	H42	1.081918
C23	C25	1.388717
C23	C24	1.385669
C24	H43	1.082007
C24	C26	1.386999
C25	H44	1.082536
C25	C27	1.385946
C26	H45	1.081887
C26	C28	1.386365
C27	C28	1.387771
C27	H46	1.081652
C28	H47	1.081441

Total SCF energy

	Value	Units
Total Energy	-2050.66107893	Eh
Nuclear Repulsion	2668.54462837	Eh
Electronic Energy	-4719.20570730	Eh
One Electron Energy	-8112.44488242	Eh
Two Electron Energy	3393.23917512	Eh
Potential Energy	-4095.18990740	Eh
Kinetic Energy	2044.52882847	Eh
Virial Ratio	2.00299935
Dispersion correction	-0.022789158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81765	-18.58607	0.23159
y	20.39263	-20.19296	0.19966
z	-18.93465	17.07489	-1.85977
μ [Debye]			4.79062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66107893	Eh
Final Single Point Energy	-2050.68386809
Nuclear Repulsion	2668.54462837	Eh
Dispersion correction	-0.022789158	Eh

Report data

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