Cypermethrin_CONF54_water

Title:	Cypermethrin_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456978
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_CONF54_water
Cl	-0.681595	-4.371309	1.242257
Cl	-3.467606	-5.038347	1.615851
O	1.154681	-0.486483	0.961858
O	1.226239	-1.464093	-1.050366
O	1.502424	3.926210	-1.545648
N	3.327888	-0.034408	3.397486
C	-1.867819	-0.768406	-0.934318
C	-1.652654	-2.223319	-0.706174
C	-0.860204	-1.231565	0.113775
C	-1.390324	-0.159024	-2.228627
C	-3.104383	-0.107749	-0.377019
C	-2.652239	-3.072219	-0.020602
C	0.586369	-1.102735	-0.095150
C	-2.316100	-4.033300	0.827670
C	2.547587	-0.253940	0.911560
C	2.930174	1.002049	0.150617
C	2.967318	-0.129852	2.309731
C	1.964521	1.877376	-0.326797
C	4.281190	1.258488	-0.038641
C	2.369243	3.023333	-1.003464
C	4.666334	2.410137	-0.707353
C	3.718875	3.296890	-1.189710
C	0.152107	3.858212	-1.282938
C	-0.704545	3.656939	-2.353527
C	-0.338264	4.052529	0.001483
C	-2.075881	3.654329	-2.134463
C	-1.709699	4.033968	0.209010
C	-2.581509	3.836484	-0.855052
H	-1.079363	-2.735074	-1.475610
H	-1.180158	-1.088240	1.139314
H	-1.026751	0.857855	-2.070747
H	-2.222132	-0.104089	-2.932965
H	-0.599157	-0.733304	-2.705790
H	-3.940455	-0.219611	-1.069930
H	-2.931860	0.960827	-0.235949
H	-3.406457	-0.523789	0.584274
H	-3.704448	-2.920488	-0.232336
H	3.079618	-1.114247	0.490086
H	0.912295	1.677710	-0.176383
H	5.027565	0.568375	0.335074
H	5.716804	2.620446	-0.856204
H	4.020064	4.193514	-1.716007
H	-0.304146	3.509074	-3.348447
H	0.339438	4.218473	0.829665
H	-2.747828	3.499667	-2.968363
H	-2.097128	4.182852	1.208267
H	-3.649964	3.827700	-0.686340

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	1.719808
Cl2	C14	1.719685
O3	C15	1.413079
O3	C13	1.349078
O4	C13	1.205177
O5	C20	1.364011
O5	C23	1.377315
N6	C17	1.149927
C7	C10	1.508172
C7	C8	1.488327
C7	C9	1.525878
C7	C11	1.508688
C8	C12	1.479801
C8	H29	1.087468
C8	C9	1.511248
C9	H30	1.083809
C9	C13	1.467249
C10	H31	1.091400
C10	H32	1.091336
C10	H33	1.087854
C11	H35	1.091567
C11	H34	1.091630
C11	H36	1.090148
C12	C14	1.325229
C12	H37	1.083973
C15	C17	1.465078
C15	H38	1.095822
C15	C16	1.517536
C16	C19	1.388101
C16	C18	1.388023
C18	H39	1.081513
C18	C20	1.391005
C19	H40	1.083049
C19	C21	1.386293
C20	C22	1.389614
C21	H41	1.081607
C21	C22	1.384441
C22	H42	1.082422
C23	C25	1.388510
C23	C24	1.385830
C24	C26	1.388725
C24	H43	1.082612
C25	H44	1.082914
C25	C27	1.387172
C26	C28	1.387708
C26	H45	1.082045
C27	C28	1.389705
C27	H46	1.082027
C28	H47	1.081729

Solvation input


CPCM Dielectric	-0.03584805Eh
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	-2050.67007065	Eh
Nuclear Repulsion	2852.58168860	Eh
Electronic Energy	-4903.25175925	Eh
One Electron Energy	-8480.33998205	Eh
Two Electron Energy	3577.08822279	Eh
Potential Energy	-4095.11716209	Eh
Kinetic Energy	2044.44709144	Eh
Virial Ratio	2.00304384
Dispersion correction	-0.028059646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94454	2.09972	-1.84482
y	32.30747	-31.45851	0.84896
z	-18.37883	16.82819	-1.55064
μ [Debye]			6.49457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67007065	Eh
Final Single Point Energy	-2050.6981303
CPCM Dielectric	-0.03584805	Eh
Nuclear Repulsion	2852.5816886	Eh
Dispersion correction	-0.028059646	Eh

Report data

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