Cypermethrin_CONF6_water

Title:	Cypermethrin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456983
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_CONF6_water
Cl	-2.539929	-4.888132	-1.256805
Cl	-4.170698	-4.902412	1.122238
O	1.528861	-0.479473	1.223462
O	1.395430	-1.568266	-0.727894
O	1.551284	3.890649	-1.367591
N	3.948863	0.107152	3.384459
C	-1.615803	-0.624146	-0.341984
C	-1.497017	-2.113605	-0.184195
C	-0.573771	-1.205623	0.597873
C	-1.200929	-0.026772	-1.663958
C	-2.750161	0.123293	0.314941
C	-2.497790	-2.890735	0.557605
C	0.855731	-1.137096	0.258361
C	-2.995806	-4.061872	0.183018
C	2.906484	-0.242745	1.012474
C	3.185735	0.985280	0.165722
C	3.474404	-0.050173	2.348823
C	2.169600	1.863323	-0.184714
C	4.497221	1.220400	-0.224581
C	2.482423	2.991414	-0.935977
C	4.791524	2.353488	-0.967144
C	3.792609	3.243775	-1.323582
C	0.283733	3.915884	-0.831598
C	-0.784456	3.807994	-1.708499
C	0.076732	4.114031	0.527200
C	-2.079673	3.899991	-1.216574
C	-1.222567	4.189506	1.007529
C	-2.303290	4.085221	0.140455
H	-1.037769	-2.618504	-1.026511
H	-0.794286	-1.078225	1.651586
H	-2.080851	0.090713	-2.298561
H	-0.486858	-0.639534	-2.209754
H	-0.764067	0.963915	-1.522982
H	-3.652729	0.056210	-0.294877
H	-2.494020	1.179910	0.411609
H	-2.987699	-0.246806	1.311094
H	-2.866157	-2.481769	1.490871
H	3.400472	-1.115353	0.571826
H	1.148600	1.678935	0.121084
H	5.283307	0.527861	0.049880
H	5.810860	2.546617	-1.273303
H	4.022594	4.126863	-1.905829
H	-0.604109	3.658676	-2.765531
H	0.916017	4.210141	1.204791
H	-2.914777	3.818931	-1.899869
H	-1.388436	4.339583	2.066198
H	-3.313694	4.149820	0.521414

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	1.721517
Cl2	C14	1.723082
O3	C15	1.413648
O3	C13	1.347958
O4	C13	1.204110
O5	C20	1.364527
O5	C23	1.376449
N6	C17	1.149958
C7	C8	1.502496
C7	C10	1.508838
C7	C11	1.508968
C7	C9	1.518972
C8	H29	1.084125
C8	C12	1.468246
C8	C9	1.512761
C9	C13	1.470864
C9	H30	1.084052
C10	H33	1.091871
C10	H31	1.091232
C10	H32	1.087781
C11	H34	1.091333
C11	H35	1.091509
C11	H36	1.088907
C12	C14	1.326611
C12	H37	1.083482
C15	H38	1.095281
C15	C17	1.464734
C15	C16	1.517569
C16	C19	1.388385
C16	C18	1.387910
C18	C20	1.390987
C18	H39	1.081643
C19	C21	1.386327
C19	H40	1.082991
C20	C22	1.389428
C21	H41	1.081701
C21	C22	1.384735
C22	H42	1.082474
C23	C25	1.388684
C23	C24	1.386226
C24	H43	1.082653
C24	C26	1.388539
C25	H44	1.082943
C25	C27	1.387296
C26	C28	1.387747
C26	H45	1.082064
C27	C28	1.389480
C27	H46	1.082042
C28	H47	1.081767

Solvation input


CPCM Dielectric	-0.03681765Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67243189	Eh
Nuclear Repulsion	2808.49485484	Eh
Electronic Energy	-4859.16728672	Eh
One Electron Energy	-8391.71975032	Eh
Two Electron Energy	3532.55246359	Eh
Potential Energy	-4095.10743469	Eh
Kinetic Energy	2044.43500280	Eh
Virial Ratio	2.00305093
Dispersion correction	-0.027294158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87296	-6.09729	-1.22433
y	34.87549	-33.65855	1.21694
z	-5.00355	4.44801	-0.55554
μ [Debye]			4.60938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67243189	Eh
Final Single Point Energy	-2050.69972604
CPCM Dielectric	-0.03681765	Eh
Nuclear Repulsion	2808.49485484	Eh
Dispersion correction	-0.027294158	Eh

Report data

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