Cypermethrin_CONF166_water

Title:	Cypermethrin_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456932
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_CONF166_water
Cl	-0.794019	-3.722727	2.173761
Cl	-3.518041	-4.677494	2.156570
O	1.018177	-0.414014	1.028412
O	1.439121	-1.567961	-0.839145
O	1.479051	4.183227	-1.114978
N	2.799267	0.610430	3.611981
C	-1.647477	-1.300215	-1.317205
C	-1.394198	-2.598150	-0.634457
C	-0.813219	-1.332166	-0.042636
C	-1.005550	-1.047808	-2.658582
C	-2.999417	-0.647573	-1.163400
C	-2.454476	-3.314043	0.108056
C	0.642489	-1.145679	-0.037850
C	-2.279518	-3.832064	1.314859
C	2.395750	-0.093763	1.127511
C	2.798727	1.038506	0.208926
C	2.600087	0.299536	2.522619
C	1.908340	2.073959	-0.040573
C	4.074856	1.053353	-0.336401
C	2.305773	3.121448	-0.859672
C	4.463487	2.121543	-1.131839
C	3.581745	3.155781	-1.404418
C	0.148695	3.939113	-1.371063
C	-0.789328	4.719954	-0.713531
C	-0.243268	2.981099	-2.297747
C	-2.137849	4.543682	-0.994497
C	-1.594098	2.812772	-2.564601
C	-2.545882	3.589420	-1.915879
H	-0.670015	-3.246096	-1.122651
H	-1.316366	-0.943959	0.834989
H	-0.719292	-0.000847	-2.767262
H	-1.723696	-1.275612	-3.447906
H	-0.125582	-1.661290	-2.835322
H	-3.699833	-1.043693	-1.900574
H	-2.922228	0.429117	-1.323432
H	-3.429635	-0.804101	-0.173860
H	-3.421212	-3.441338	-0.365743
H	3.025967	-0.969887	0.943020
H	0.918748	2.072131	0.399853
H	4.760145	0.238928	-0.139796
H	5.456645	2.141206	-1.559787
H	3.878395	3.983217	-2.035982
H	-0.468168	5.460697	0.007603
H	0.492628	2.376928	-2.814026
H	-2.870940	5.153302	-0.482762
H	-1.901655	2.070881	-3.289949
H	-3.597142	3.452748	-2.131200

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	1.719411
Cl2	C14	1.719642
O3	C15	1.417776
O3	C13	1.346622
O4	C13	1.206241
O5	C23	1.376597
O5	C20	1.369681
N6	C17	1.150234
C7	C10	1.508334
C7	C8	1.488264
C7	C9	1.523658
C7	C11	1.509086
C8	H29	1.087478
C8	C9	1.513441
C8	C12	1.479195
C9	H30	1.083553
C9	C13	1.467612
C10	H32	1.091174
C10	H31	1.090817
C10	H33	1.087171
C11	H35	1.091251
C11	H36	1.090311
C11	H34	1.091292
C12	H37	1.084098
C12	C14	1.324889
C15	C16	1.512687
C15	C17	1.463818
C15	H38	1.094899
C16	C19	1.387843
C16	C18	1.388237
C18	H39	1.083176
C18	C20	1.387843
C19	H40	1.082387
C19	C21	1.387366
C20	C22	1.387815
C21	C22	1.386152
C21	H41	1.081614
C22	H42	1.082370
C23	C25	1.389305
C23	C24	1.386343
C24	C26	1.388713
C24	H43	1.082533
C25	H44	1.083102
C25	C27	1.387187
C26	H45	1.082096
C26	C28	1.387823
C27	H46	1.082184
C27	C28	1.389214
C28	H47	1.081753

Solvation input


CPCM Dielectric	-0.03671938Eh
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	-2050.67017209	Eh
Nuclear Repulsion	2849.61314937	Eh
Electronic Energy	-4900.28332146	Eh
One Electron Energy	-8474.52074546	Eh
Two Electron Energy	3574.23742400	Eh
Potential Energy	-4095.13737974	Eh
Kinetic Energy	2044.46720765	Eh
Virial Ratio	2.00303402
Dispersion correction	-0.027384778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99887	0.60604	-1.39283
y	24.36705	-24.41319	-0.04614
z	-28.30720	25.93458	-2.37262
μ [Debye]			6.99407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67017209	Eh
Final Single Point Energy	-2050.69755686
CPCM Dielectric	-0.03671938	Eh
Nuclear Repulsion	2849.61314937	Eh
Dispersion correction	-0.027384778	Eh

Report data

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