Cypermethrin_CONF395_octanol

Title:	Cypermethrin_CONF395_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456851
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_CONF395_octanol
Cl	-1.685714	-4.819886	-0.859120
Cl	-3.340083	-5.397518	1.432686
O	1.190557	-0.731650	-0.023884
O	1.364231	-0.212713	2.134677
O	1.240221	4.335672	-0.407884
N	4.113495	-1.924604	1.233487
C	-1.854322	-0.510356	0.386036
C	-1.416991	-1.945290	0.420792
C	-0.741488	-0.927069	1.328704
C	-1.582834	0.285400	-0.867374
C	-3.145886	-0.101660	1.054605
C	-2.222280	-2.995139	1.056652
C	0.684390	-0.579466	1.211349
C	-2.385807	-4.230000	0.598785
C	2.552557	-0.410175	-0.221366
C	2.874877	1.068785	-0.100222
C	3.410138	-1.243944	0.632239
C	1.869488	2.005859	-0.300946
C	4.182696	1.481398	0.117654
C	2.179849	3.359477	-0.273325
C	4.475936	2.837522	0.140310
C	3.484869	3.782831	-0.056221
C	0.057911	4.090800	-1.057029
C	0.029974	3.574520	-2.346626
C	-1.114871	4.444042	-0.406792
C	-1.191613	3.408326	-2.981988
C	-2.329699	4.285689	-1.059973
C	-2.373990	3.763197	-2.344633
H	-0.835237	-2.259025	-0.437793
H	-1.037930	-0.966597	2.370824
H	-0.733976	-0.076705	-1.441919
H	-1.416170	1.336858	-0.625466
H	-2.457283	0.236695	-1.519142
H	-3.309764	-0.589778	2.014575
H	-3.996864	-0.332643	0.411289
H	-3.148709	0.974979	1.233694
H	-2.717990	-2.754076	1.989630
H	2.754299	-0.724330	-1.249997
H	0.849213	1.692343	-0.474780
H	4.978484	0.763367	0.270272
H	5.494010	3.161229	0.311779
H	3.715439	4.840481	-0.035898
H	0.949028	3.310434	-2.855268
H	-1.075159	4.849069	0.596696
H	-1.215814	3.007201	-3.986984
H	-3.244544	4.568427	-0.555260
H	-3.322965	3.636704	-2.848839

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	1.721506
Cl2	C14	1.723117
O3	C15	1.413290
O3	C13	1.343565
O4	C13	1.203838
O5	C23	1.370842
O5	C20	1.361603
N6	C17	1.148699
C7	C11	1.510680
C7	C8	1.500501
C7	C10	1.509295
C7	C9	1.516797
C8	H29	1.083529
C8	C12	1.467989
C8	C9	1.522295
C9	C13	1.472321
C9	H30	1.084184
C10	H33	1.091712
C10	H32	1.091724
C10	H31	1.087098
C11	H34	1.089338
C11	H35	1.091500
C11	H36	1.091436
C12	H37	1.083646
C12	C14	1.327127
C15	C16	1.518515
C15	H38	1.094292
C15	C17	1.469441
C16	C19	1.388564
C16	C18	1.388958
C18	C20	1.389017
C18	H39	1.081421
C19	C21	1.387651
C19	H40	1.082654
C20	C22	1.389043
C21	H41	1.081972
C21	C22	1.383636
C22	H42	1.082681
C23	C24	1.389383
C23	C25	1.386725
C24	H43	1.083106
C24	C26	1.386932
C25	H44	1.082872
C25	C27	1.388354
C26	H45	1.082360
C26	C28	1.389306
C27	C28	1.387556
C27	H46	1.082413
C28	H47	1.082025

Solvation input


CPCM Dielectric	-0.03536845Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68191762	Eh
Nuclear Repulsion	2824.55150643	Eh
Electronic Energy	-4875.23342405	Eh
One Electron Energy	-8423.98341518	Eh
Two Electron Energy	3548.74999113	Eh
Potential Energy	-4095.13662738	Eh
Kinetic Energy	2044.45470975	Eh
Virial Ratio	2.00304590
Dispersion correction	-0.027314650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18569	0.30680	-1.87889
y	37.06494	-35.41433	1.65061
z	-7.04155	5.06100	-1.98054
μ [Debye]			8.10881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68191762	Eh
Final Single Point Energy	-2050.70923227
CPCM Dielectric	-0.03536845	Eh
Nuclear Repulsion	2824.55150643	Eh
Dispersion correction	-0.027314650	Eh

Report data

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